N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(diethylamino)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-morpholin-4-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-piperidin-1-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-4-ylpropoxymethyl)thiophene-2-carboxamide

C94H108Cl4N16O9S4 — CID 167589921

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(diethylamino)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-morpholin-4-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-piperidin-1-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-4-ylpropoxymethyl)thiophene-2-carboxamide
SMILESCCN(CC)CCCOCc1sc(C(=O)NCc2ccc3c(N)nccc3c2)cc1Cl.Nc1nccc2cc(CNC(=O)c3cc(Cl)c(COCCCN4CCCCC4)s3)ccc12.Nc1nccc2cc(CNC(=O)c3cc(Cl)c(COCCCN4CCOCC4)s3)ccc12.Nc1nccc2cc(CNC(=O)c3cc(Cl)c(COCCCc4ccncc4)s3)ccc12
InChIInChI=1S/C24H23ClN4O2S.C24H29ClN4O2S.C23H27ClN4O3S.C23H29ClN4O2S/c25-20-13-21(32-22(20)15-31-11-1-2-16-5-8-27-9-6-16)24(30)29-14-17-3-4-19-18(12-17)7-10-28-23(19)26;25-20-14-21(32-22(20)16-31-12-4-11-29-9-2-1-3-10-29)24(30)28-15-17-5-6-19-18(13-17)7-8-27-23(19)26;24-19-13-20(32-21(19)15-31-9-1-6-28-7-10-30-11-8-28)23(29)27-14-16-2-3-18-17(12-16)4-5-26-22(18)25;1-3-28(4-2)10-5-11-30-15-21-19(24)13-20(31-21)23(29)27-14-16-6-7-18-17(12-16)8-9-26-22(18)25/h3-10,12-13H,1-2,11,14-15H2,(H2,26,28)(H,29,30);5-8,13-14H,1-4,9-12,15-16H2,(H2,26,27)(H,28,30);2-5,12-13H,1,6-11,14-15H2,(H2,25,26)(H,27,29);6-9,12-13H,3-5,10-11,14-15H2,1-2H3,(H2,25,26)(H,27,29)
InChIKeyIHLNYDPPCSXXLM-UHFFFAOYSA-N
MW1876.08 g/mol
LogP18.27
Rot. Bonds38

About N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(diethylamino)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-morpholin-4-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-piperidin-1-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-4-ylpropoxymethyl)thiophene-2-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(diethylamino)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-morpholin-4-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-piperidin-1-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-4-ylpropoxymethyl)thiophene-2-carboxamide (PubChem CID 167589921) has the molecular formula C94H108Cl4N16O9S4 and a molecular weight of 1876.08 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(diethylamino)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-morpholin-4-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-piperidin-1-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-4-ylpropoxymethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(diethylamino)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-morpholin-4-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-piperidin-1-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-4-ylpropoxymethyl)thiophene-2-carboxamide
PubChem CID167589921
Molecular FormulaC94H108Cl4N16O9S4
Molecular Weight1876.08 g/mol
Exact Mass1872.61
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(diethylamino)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-morpholin-4-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-piperidin-1-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-4-ylpropoxymethyl)thiophene-2-carboxamide
SMILESCCN(CC)CCCOCc1sc(C(=O)NCc2ccc3c(N)nccc3c2)cc1Cl.Nc1nccc2cc(CNC(=O)c3cc(Cl)c(COCCCN4CCCCC4)s3)ccc12.Nc1nccc2cc(CNC(=O)c3cc(Cl)c(COCCCN4CCOCC4)s3)ccc12.Nc1nccc2cc(CNC(=O)c3cc(Cl)c(COCCCc4ccncc4)s3)ccc12
InChIInChI=1S/C24H23ClN4O2S.C24H29ClN4O2S.C23H27ClN4O3S.C23H29ClN4O2S/c25-20-13-21(32-22(20)15-31-11-1-2-16-5-8-27-9-6-16)24(30)29-14-17-3-4-19-18(12-17)7-10-28-23(19)26;25-20-14-21(32-22(20)16-31-12-4-11-29-9-2-1-3-10-29)24(30)28-15-17-5-6-19-18(13-17)7-8-27-23(19)26;24-19-13-20(32-21(19)15-31-9-1-6-28-7-10-30-11-8-28)23(29)27-14-16-2-3-18-17(12-16)4-5-26-22(18)25;1-3-28(4-2)10-5-11-30-15-21-19(24)13-20(31-21)23(29)27-14-16-6-7-18-17(12-16)8-9-26-22(18)25/h3-10,12-13H,1-2,11,14-15H2,(H2,26,28)(H,29,30);5-8,13-14H,1-4,9-12,15-16H2,(H2,26,27)(H,28,30);2-5,12-13H,1,6-11,14-15H2,(H2,25,26)(H,27,29);6-9,12-13H,3-5,10-11,14-15H2,1-2H3,(H2,25,26)(H,27,29)
InChIKeyIHLNYDPPCSXXLM-UHFFFAOYSA-N
XLogP18.27
TPSA340.80 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds38
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001876.08
LogP ≤ 518.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(diethylamino)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-morpholin-4-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-piperidin-1-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-4-ylpropoxymethyl)thiophene-2-carboxamide with MolForge

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Related Compounds

1-[5-[(4-Acetylpiperazin-1-yl)methyl]-4-chlorothiophen-2-yl]-3-(1-aminoisoquinolin-6-yl)propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3,3-difluoropyrrolidin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(morpholin-4-ylmethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-propan-2-ylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one
CID 167607476
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[4-(dimethylamino)butoxymethyl]thiophene-2-carboxamide
CID 156095247
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-piperidin-1-ylpropoxymethyl)thiophene-2-carboxamide
CID 165154154
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(dimethylamino)propoxymethyl]thiophene-2-carboxamide
CID 165154175
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-morpholin-4-ylpropoxymethyl)thiophene-2-carboxamide
CID 165154177
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[2-(dimethylamino)ethoxymethyl]thiophene-2-carboxamide
CID 165154187
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-4-ylpropoxymethyl)thiophene-2-carboxamide
CID 165154188
N-[(1-aminoisoquinolin-6-yl)methyl]-5-[2-[benzyl(methyl)amino]ethoxymethyl]-4-chlorothiophene-2-carboxamide
CID 165154223
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(diethylamino)propoxymethyl]thiophene-2-carboxamide
CID 165154238
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(chloromethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[4-(dimethylamino)butoxymethyl]thiophene-2-carboxamide;4-(dimethylamino)butan-1-ol;methane
CID 167533149
3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[(1-pyridin-4-ylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-propan-2-ylpiperazin-1-yl)propylamino]methyl]thiophene-2-carboxamide;1-[2-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]ethyl]pyrrolidin-2-one
CID 167535069
3-(1-Aminoisoquinolin-6-yl)-1-[4-chloro-5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(1-methylpiperidin-4-yl)methoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3-methylsulfonylphenyl)methoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-piperidin-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyridin-2-ylmethoxymethyl)thiophen-2-yl]propan-1-one
CID 167543629

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(diethylamino)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-morpholin-4-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-piperidin-1-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-4-ylpropoxymethyl)thiophene-2-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(diethylamino)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-morpholin-4-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-piperidin-1-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-4-ylpropoxymethyl)thiophene-2-carboxamide (CID 167589921) is N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(diethylamino)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-morpholin-4-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-piperidin-1-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-4-ylpropoxymethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(diethylamino)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-morpholin-4-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-piperidin-1-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-4-ylpropoxymethyl)thiophene-2-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(diethylamino)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-morpholin-4-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-piperidin-1-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-4-ylpropoxymethyl)thiophene-2-carboxamide is CCN(CC)CCCOCc1sc(C(=O)NCc2ccc3c(N)nccc3c2)cc1Cl.Nc1nccc2cc(CNC(=O)c3cc(Cl)c(COCCCN4CCCCC4)s3)ccc12.Nc1nccc2cc(CNC(=O)c3cc(Cl)c(COCCCN4CCOCC4)s3)ccc12.Nc1nccc2cc(CNC(=O)c3cc(Cl)c(COCCCc4ccncc4)s3)ccc12.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(diethylamino)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-morpholin-4-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-piperidin-1-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-4-ylpropoxymethyl)thiophene-2-carboxamide?
The InChIKey is IHLNYDPPCSXXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O2S.C24H29ClN4O2S.C23H27ClN4O3S.C23H29ClN4O2S/c25-20-13-21(32-22(20)15-31-11-1-2-16-5-8-27-9-6-16)24(30)29-14-17-3-4-19-18(12-17)7-10-28-23(19)26;25-20-14-21(32-22(20)16-31-12-4-11-29-9-2-1-3-10-29)24(30)28-15-17-5-6-19-18(13-17)7-8-27-23(19)26;24-19-13-20(32-21(19)15-31-9-1-6-28-7-10-30-11-8-28)23(29)27-14-16-2-3-18-17(12-16)4-5-26-22(18)25;1-3-28(4-2)10-5-11-30-15-21-19(24)13-20(31-21)23(29)27-14-16-6-7-18-17(12-16)8-9-26-22(18)25/h3-10,12-13H,1-2,11,14-15H2,(H2,26,28)(H,29,30);5-8,13-14H,1-4,9-12,15-16H2,(H2,26,27)(H,28,30);2-5,12-13H,1,6-11,14-15H2,(H2,25,26)(H,27,29);6-9,12-13H,3-5,10-11,14-15H2,1-2H3,(H2,25,26)(H,27,29).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(diethylamino)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-morpholin-4-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-piperidin-1-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-4-ylpropoxymethyl)thiophene-2-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(diethylamino)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-morpholin-4-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-piperidin-1-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-4-ylpropoxymethyl)thiophene-2-carboxamide has a molecular weight of 1876.08 g/mol, XLogP of 18.27, 38 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(diethylamino)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-morpholin-4-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-piperidin-1-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-4-ylpropoxymethyl)thiophene-2-carboxamide is sourced from PubChem (CID 167589921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).