N-[(1-aminoisoquinolin-6-yl)methyl]-4-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-thiazole-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-(2-piperidin-4-ylethyl)-1,3-thiazole-2-carboxamide

C43H52N10O2S2 — CID 167580855

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-4-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-thiazole-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-(2-piperidin-4-ylethyl)-1,3-thiazole-2-carboxamide
SMILESCN1CCC(CCc2csc(C(=O)NCc3ccc4c(N)nccc4c3)n2)CC1.Nc1nccc2cc(CNC(=O)c3nc(CCC4CCNCC4)cs3)ccc12
InChIInChI=1S/C22H27N5OS.C21H25N5OS/c1-27-10-7-15(8-11-27)2-4-18-14-29-22(26-18)21(28)25-13-16-3-5-19-17(12-16)6-9-24-20(19)23;22-19-18-4-2-15(11-16(18)7-10-24-19)12-25-20(27)21-26-17(13-28-21)3-1-14-5-8-23-9-6-14/h3,5-6,9,12,14-15H,2,4,7-8,10-11,13H2,1H3,(H2,23,24)(H,25,28);2,4,7,10-11,13-14,23H,1,3,5-6,8-9,12H2,(H2,22,24)(H,25,27)
InChIKeyHDWSUHGEDMTGDK-UHFFFAOYSA-N
MW805.09 g/mol
LogP6.61
Rot. Bonds12

About N-[(1-aminoisoquinolin-6-yl)methyl]-4-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-thiazole-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-(2-piperidin-4-ylethyl)-1,3-thiazole-2-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-4-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-thiazole-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-(2-piperidin-4-ylethyl)-1,3-thiazole-2-carboxamide (PubChem CID 167580855) has the molecular formula C43H52N10O2S2 and a molecular weight of 805.09 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-4-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-thiazole-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-(2-piperidin-4-ylethyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-4-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-thiazole-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-(2-piperidin-4-ylethyl)-1,3-thiazole-2-carboxamide
PubChem CID167580855
Molecular FormulaC43H52N10O2S2
Molecular Weight805.09 g/mol
Exact Mass804.37
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-4-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-thiazole-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-(2-piperidin-4-ylethyl)-1,3-thiazole-2-carboxamide
SMILESCN1CCC(CCc2csc(C(=O)NCc3ccc4c(N)nccc4c3)n2)CC1.Nc1nccc2cc(CNC(=O)c3nc(CCC4CCNCC4)cs3)ccc12
InChIInChI=1S/C22H27N5OS.C21H25N5OS/c1-27-10-7-15(8-11-27)2-4-18-14-29-22(26-18)21(28)25-13-16-3-5-19-17(12-16)6-9-24-20(19)23;22-19-18-4-2-15(11-16(18)7-10-24-19)12-25-20(27)21-26-17(13-28-21)3-1-14-5-8-23-9-6-14/h3,5-6,9,12,14-15H,2,4,7-8,10-11,13H2,1H3,(H2,23,24)(H,25,28);2,4,7,10-11,13-14,23H,1,3,5-6,8-9,12H2,(H2,22,24)(H,25,27)
InChIKeyHDWSUHGEDMTGDK-UHFFFAOYSA-N
XLogP6.61
TPSA177.07 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.09
LogP ≤ 56.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze N-[(1-aminoisoquinolin-6-yl)methyl]-4-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-thiazole-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-(2-piperidin-4-ylethyl)-1,3-thiazole-2-carboxamide with MolForge

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Related Compounds

N-[(1-aminoisoquinolin-6-yl)methyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide
CID 165154186
N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-4-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]thiophene-2-carboxamide;methane
CID 167594433
N-[(1-aminoisoquinolin-6-yl)methyl]-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide;methane
CID 167625928
N-[(1-aminoisoquinolin-6-yl)methyl]-3-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-1,2-thiazole-5-carboxamide;methane
CID 167671950
1-[6-[(1-aminoisoquinolin-6-yl)methylamino]-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propan-1-one
CID 167548640
3-[acetyl-[(1-methylpiperidin-4-yl)methyl]amino]-N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-4-methylthiophene-2-carboxamide;methane
CID 167567736
N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]imidazole-4-carboxamide
CID 140710990
3-(1-aminoisoquinolin-6-yl)-1-[6-[(1-methylpiperidin-4-yl)methylamino]pyrazin-2-yl]propan-1-one
CID 167554786
N-[(1-aminoisoquinolin-6-yl)methyl]-5-chlorothiophene-2-carboxamide
CID 165154235
3-(1-aminoisoquinolin-6-yl)-1-[6-methoxy-2-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]propan-1-one;methane
CID 167645623
3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]propan-1-one;methane
CID 167680257
2-[(1-aminoisoquinolin-6-yl)methyl]-4-[(1-methylpiperidin-4-yl)methylamino]-1H-pyrrolo[3,4-c]pyridin-3-one;methane
CID 167602206

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-4-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-thiazole-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-(2-piperidin-4-ylethyl)-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-4-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-thiazole-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-(2-piperidin-4-ylethyl)-1,3-thiazole-2-carboxamide (CID 167580855) is N-[(1-aminoisoquinolin-6-yl)methyl]-4-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-thiazole-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-(2-piperidin-4-ylethyl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-4-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-thiazole-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-(2-piperidin-4-ylethyl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-4-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-thiazole-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-(2-piperidin-4-ylethyl)-1,3-thiazole-2-carboxamide is CN1CCC(CCc2csc(C(=O)NCc3ccc4c(N)nccc4c3)n2)CC1.Nc1nccc2cc(CNC(=O)c3nc(CCC4CCNCC4)cs3)ccc12.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-4-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-thiazole-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-(2-piperidin-4-ylethyl)-1,3-thiazole-2-carboxamide?
The InChIKey is HDWSUHGEDMTGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5OS.C21H25N5OS/c1-27-10-7-15(8-11-27)2-4-18-14-29-22(26-18)21(28)25-13-16-3-5-19-17(12-16)6-9-24-20(19)23;22-19-18-4-2-15(11-16(18)7-10-24-19)12-25-20(27)21-26-17(13-28-21)3-1-14-5-8-23-9-6-14/h3,5-6,9,12,14-15H,2,4,7-8,10-11,13H2,1H3,(H2,23,24)(H,25,28);2,4,7,10-11,13-14,23H,1,3,5-6,8-9,12H2,(H2,22,24)(H,25,27).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-4-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-thiazole-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-(2-piperidin-4-ylethyl)-1,3-thiazole-2-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-4-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-thiazole-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-(2-piperidin-4-ylethyl)-1,3-thiazole-2-carboxamide has a molecular weight of 805.09 g/mol, XLogP of 6.61, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-4-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-thiazole-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-(2-piperidin-4-ylethyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 167580855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).