2-[3-[3-(1-ethylpiperidin-4-yl)propoxy]phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-(3-piperazin-1-ylpropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-(3-piperidin-4-ylpropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide

C97H116N18O8S4 — CID 161217444

IUPAC2-[3-[3-(1-ethylpiperidin-4-yl)propoxy]phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-(3-piperazin-1-ylpropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-(3-piperidin-4-ylpropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide
SMILESCCN1CCC(CCCOc2cccc(CC(=O)Nc3csc(-c4ccncn4)c3)c2)CC1.CN1CCN(CCCOc2cccc(CC(=O)Nc3csc(-c4ccncn4)c3)c2)CC1.O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1csc(-c2ccncn2)c1.O=C(Cc1cccc(OCCCN2CCNCC2)c1)Nc1csc(-c2ccncn2)c1
InChIInChI=1S/C26H32N4O2S.C24H29N5O2S.C24H28N4O2S.C23H27N5O2S/c1-2-30-12-9-20(10-13-30)6-4-14-32-23-7-3-5-21(15-23)16-26(31)29-22-17-25(33-18-22)24-8-11-27-19-28-24;1-28-9-11-29(12-10-28)8-3-13-31-21-5-2-4-19(14-21)15-24(30)27-20-16-23(32-17-20)22-6-7-25-18-26-22;29-24(28-20-15-23(31-16-20)22-8-11-26-17-27-22)14-19-3-1-5-21(13-19)30-12-2-4-18-6-9-25-10-7-18;29-23(27-19-15-22(31-16-19)21-5-6-25-17-26-21)14-18-3-1-4-20(13-18)30-12-2-9-28-10-7-24-8-11-28/h3,5,7-8,11,15,17-20H,2,4,6,9-10,12-14,16H2,1H3,(H,29,31);2,4-7,14,16-18H,3,8-13,15H2,1H3,(H,27,30);1,3,5,8,11,13,15-18,25H,2,4,6-7,9-10,12,14H2,(H,28,29);1,3-6,13,15-17,24H,2,7-12,14H2,(H,27,29)
InChIKeyUXBAZVDCLUHNHT-UHFFFAOYSA-N
MW1790.38 g/mol
LogP16.29
Rot. Bonds37

About 2-[3-[3-(1-ethylpiperidin-4-yl)propoxy]phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-(3-piperazin-1-ylpropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-(3-piperidin-4-ylpropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide

2-[3-[3-(1-ethylpiperidin-4-yl)propoxy]phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-(3-piperazin-1-ylpropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-(3-piperidin-4-ylpropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide (PubChem CID 161217444) has the molecular formula C97H116N18O8S4 and a molecular weight of 1790.38 g/mol. Its IUPAC name is 2-[3-[3-(1-ethylpiperidin-4-yl)propoxy]phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-(3-piperazin-1-ylpropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-(3-piperidin-4-ylpropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide.

Molecular Properties

Compound Name2-[3-[3-(1-ethylpiperidin-4-yl)propoxy]phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-(3-piperazin-1-ylpropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-(3-piperidin-4-ylpropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide
PubChem CID161217444
Molecular FormulaC97H116N18O8S4
Molecular Weight1790.38 g/mol
Exact Mass1788.81
IUPAC Name2-[3-[3-(1-ethylpiperidin-4-yl)propoxy]phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-(3-piperazin-1-ylpropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-(3-piperidin-4-ylpropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide
SMILESCCN1CCC(CCCOc2cccc(CC(=O)Nc3csc(-c4ccncn4)c3)c2)CC1.CN1CCN(CCCOc2cccc(CC(=O)Nc3csc(-c4ccncn4)c3)c2)CC1.O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1csc(-c2ccncn2)c1.O=C(Cc1cccc(OCCCN2CCNCC2)c1)Nc1csc(-c2ccncn2)c1
InChIInChI=1S/C26H32N4O2S.C24H29N5O2S.C24H28N4O2S.C23H27N5O2S/c1-2-30-12-9-20(10-13-30)6-4-14-32-23-7-3-5-21(15-23)16-26(31)29-22-17-25(33-18-22)24-8-11-27-19-28-24;1-28-9-11-29(12-10-28)8-3-13-31-21-5-2-4-19(14-21)15-24(30)27-20-16-23(32-17-20)22-6-7-25-18-26-22;29-24(28-20-15-23(31-16-20)22-8-11-26-17-27-22)14-19-3-1-5-21(13-19)30-12-2-4-18-6-9-25-10-7-18;29-23(27-19-15-22(31-16-19)21-5-6-25-17-26-21)14-18-3-1-4-20(13-18)30-12-2-9-28-10-7-24-8-11-28/h3,5,7-8,11,15,17-20H,2,4,6,9-10,12-14,16H2,1H3,(H,29,31);2,4-7,14,16-18H,3,8-13,15H2,1H3,(H,27,30);1,3,5,8,11,13,15-18,25H,2,4,6-7,9-10,12,14H2,(H,28,29);1,3-6,13,15-17,24H,2,7-12,14H2,(H,27,29)
InChIKeyUXBAZVDCLUHNHT-UHFFFAOYSA-N
XLogP16.29
TPSA293.46 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds37
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001790.38
LogP ≤ 516.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 2-[3-[3-(1-ethylpiperidin-4-yl)propoxy]phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-(3-piperazin-1-ylpropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-(3-piperidin-4-ylpropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide with MolForge

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Related Compounds

5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide;methyl 3-[[[5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]methyl]benzoate;3-[[[5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]methyl]benzoic acid;5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
CID 159541509
2-[3-(methanesulfonamido)phenyl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide;(2R)-2-methoxy-2-phenyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide;(2S)-2-methoxy-2-phenyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide;2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-N-(4-pyrimidin-4-ylthiophen-2-yl)acetamide;[3-[2-oxo-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidin-3-yl]phenyl] methanesulfonate;3-phenyl-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidin-2-one;N-(4-pyridin-4-yl-1,3-thiazol-2-yl)-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 159768689
N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-(3-methoxyphenyl)-5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
CID 161642831
2-[3-(3-piperazin-1-ylpropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide
CID 9980523
2-[3-(3-piperidin-4-ylpropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide
CID 10478197
2-[3-[3-(1-ethylpiperidin-4-yl)propoxy]phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide
CID 60097455
2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide
CID 60097504
2-[3-(3-piperazin-1-ylpropoxy)phenyl]-N-(4-pyrimidin-4-ylthiophen-2-yl)acetamide
CID 60097557
2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-N-(4-pyrimidin-4-ylthiophen-2-yl)acetamide
CID 60097729
2-(3-(3-(N-Ethyl-Piperidin-4-yl)-propoxy)-phenyl)-N-(4-pyridin-4-yl-thiazol-2yl) 2-[3-(3-Piperidin-4-yl-propoxy)-phenyl]-N-(4-pyridin-4-yl-thiazol-2-yl)acetamide
CID 69882737
2-[3-[3-(3-ethylpiperidin-4-yl)propoxy]phenyl]-2-[3-(3-piperidin-4-ylpropoxy)phenyl]-N,N-bis(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide
CID 90989066
N-[4-(2-aminopyrimidin-4-yl)-1,3-thiazol-2-yl]-2-(2-fluorophenyl)acetamide;N-[4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]-2-(2-fluorophenyl)acetamide;2-(2-fluorophenyl)-N-[4-[2-[2-(methylamino)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]acetamide;2-(2-fluorophenyl)-N-[4-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]acetamide;2-(3-methoxyphenyl)-N-[4-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-yl]acetamide
CID 157124885

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(1-ethylpiperidin-4-yl)propoxy]phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-(3-piperazin-1-ylpropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-(3-piperidin-4-ylpropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide?
The IUPAC name of 2-[3-[3-(1-ethylpiperidin-4-yl)propoxy]phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-(3-piperazin-1-ylpropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-(3-piperidin-4-ylpropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide (CID 161217444) is 2-[3-[3-(1-ethylpiperidin-4-yl)propoxy]phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-(3-piperazin-1-ylpropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-(3-piperidin-4-ylpropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide.
What is the SMILES notation for 2-[3-[3-(1-ethylpiperidin-4-yl)propoxy]phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-(3-piperazin-1-ylpropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-(3-piperidin-4-ylpropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide?
The canonical SMILES for 2-[3-[3-(1-ethylpiperidin-4-yl)propoxy]phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-(3-piperazin-1-ylpropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-(3-piperidin-4-ylpropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide is CCN1CCC(CCCOc2cccc(CC(=O)Nc3csc(-c4ccncn4)c3)c2)CC1.CN1CCN(CCCOc2cccc(CC(=O)Nc3csc(-c4ccncn4)c3)c2)CC1.O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1csc(-c2ccncn2)c1.O=C(Cc1cccc(OCCCN2CCNCC2)c1)Nc1csc(-c2ccncn2)c1.
What is the InChIKey of 2-[3-[3-(1-ethylpiperidin-4-yl)propoxy]phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-(3-piperazin-1-ylpropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-(3-piperidin-4-ylpropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide?
The InChIKey is UXBAZVDCLUHNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2S.C24H29N5O2S.C24H28N4O2S.C23H27N5O2S/c1-2-30-12-9-20(10-13-30)6-4-14-32-23-7-3-5-21(15-23)16-26(31)29-22-17-25(33-18-22)24-8-11-27-19-28-24;1-28-9-11-29(12-10-28)8-3-13-31-21-5-2-4-19(14-21)15-24(30)27-20-16-23(32-17-20)22-6-7-25-18-26-22;29-24(28-20-15-23(31-16-20)22-8-11-26-17-27-22)14-19-3-1-5-21(13-19)30-12-2-4-18-6-9-25-10-7-18;29-23(27-19-15-22(31-16-19)21-5-6-25-17-26-21)14-18-3-1-4-20(13-18)30-12-2-9-28-10-7-24-8-11-28/h3,5,7-8,11,15,17-20H,2,4,6,9-10,12-14,16H2,1H3,(H,29,31);2,4-7,14,16-18H,3,8-13,15H2,1H3,(H,27,30);1,3,5,8,11,13,15-18,25H,2,4,6-7,9-10,12,14H2,(H,28,29);1,3-6,13,15-17,24H,2,7-12,14H2,(H,27,29).
What are the key properties of 2-[3-[3-(1-ethylpiperidin-4-yl)propoxy]phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-(3-piperazin-1-ylpropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-(3-piperidin-4-ylpropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide?
2-[3-[3-(1-ethylpiperidin-4-yl)propoxy]phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-(3-piperazin-1-ylpropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-(3-piperidin-4-ylpropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide has a molecular weight of 1790.38 g/mol, XLogP of 16.29, 37 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(1-ethylpiperidin-4-yl)propoxy]phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-(3-piperazin-1-ylpropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-(3-piperidin-4-ylpropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide is sourced from PubChem (CID 161217444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).