N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[(3-cyclopentyl-2-oxopropyl)amino]methyl]thiophene-2-carboxamide;methane

C25H31ClN4O2S — CID 167693702

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[(3-cyclopentyl-2-oxopropyl)amino]methyl]thiophene-2-carboxamide;methane
SMILESC.Nc1nccc2cc(CNC(=O)c3cc(Cl)c(CNCC(=O)CC4CCCC4)s3)ccc12
InChIInChI=1S/C24H27ClN4O2S.CH4/c25-20-11-21(32-22(20)14-27-13-18(30)10-15-3-1-2-4-15)24(31)29-12-16-5-6-19-17(9-16)7-8-28-23(19)26;/h5-9,11,15,27H,1-4,10,12-14H2,(H2,26,28)(H,29,31);1H4
InChIKeyXIGCHCRTXPHBRB-UHFFFAOYSA-N
MW487.07 g/mol
LogP5.34
Rot. Bonds9

About N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[(3-cyclopentyl-2-oxopropyl)amino]methyl]thiophene-2-carboxamide;methane

N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[(3-cyclopentyl-2-oxopropyl)amino]methyl]thiophene-2-carboxamide;methane (PubChem CID 167693702) has the molecular formula C25H31ClN4O2S and a molecular weight of 487.07 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[(3-cyclopentyl-2-oxopropyl)amino]methyl]thiophene-2-carboxamide;methane.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[(3-cyclopentyl-2-oxopropyl)amino]methyl]thiophene-2-carboxamide;methane
PubChem CID167693702
Molecular FormulaC25H31ClN4O2S
Molecular Weight487.07 g/mol
Exact Mass486.19
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[(3-cyclopentyl-2-oxopropyl)amino]methyl]thiophene-2-carboxamide;methane
SMILESC.Nc1nccc2cc(CNC(=O)c3cc(Cl)c(CNCC(=O)CC4CCCC4)s3)ccc12
InChIInChI=1S/C24H27ClN4O2S.CH4/c25-20-11-21(32-22(20)14-27-13-18(30)10-15-3-1-2-4-15)24(31)29-12-16-5-6-19-17(9-16)7-8-28-23(19)26;/h5-9,11,15,27H,1-4,10,12-14H2,(H2,26,28)(H,29,31);1H4
InChIKeyXIGCHCRTXPHBRB-UHFFFAOYSA-N
XLogP5.34
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.07
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(4-oxopentylamino)methyl]thiophene-2-carboxamide;methane
CID 167553538
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]propyl]thiophene-2-carboxamide;methane
CID 167601751
N-[(1-aminoisoquinolin-6-yl)methyl]-5-chlorothiophene-2-carboxamide
CID 165154235
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-2-ylpropoxymethyl)thiophene-2-carboxamide
CID 165154183
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)thiophene-2-carboxamide;methane
CID 167652660
3-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]benzonitrile;methane
CID 167672468
1-[3-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]phenyl]pyrrolidin-2-one
CID 167571449
N-[(1-aminoisoquinolin-6-yl)methyl]-6-benzyl-5-chloropyridine-3-carboxamide
CID 167585958
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]-5-chloro-6-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]amino]pyridine-3-carboxamide;methane
CID 167535597
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]-2-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide
CID 165154186

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[(3-cyclopentyl-2-oxopropyl)amino]methyl]thiophene-2-carboxamide;methane?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[(3-cyclopentyl-2-oxopropyl)amino]methyl]thiophene-2-carboxamide;methane (CID 167693702) is N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[(3-cyclopentyl-2-oxopropyl)amino]methyl]thiophene-2-carboxamide;methane.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[(3-cyclopentyl-2-oxopropyl)amino]methyl]thiophene-2-carboxamide;methane?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[(3-cyclopentyl-2-oxopropyl)amino]methyl]thiophene-2-carboxamide;methane is C.Nc1nccc2cc(CNC(=O)c3cc(Cl)c(CNCC(=O)CC4CCCC4)s3)ccc12.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[(3-cyclopentyl-2-oxopropyl)amino]methyl]thiophene-2-carboxamide;methane?
The InChIKey is XIGCHCRTXPHBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O2S.CH4/c25-20-11-21(32-22(20)14-27-13-18(30)10-15-3-1-2-4-15)24(31)29-12-16-5-6-19-17(9-16)7-8-28-23(19)26;/h5-9,11,15,27H,1-4,10,12-14H2,(H2,26,28)(H,29,31);1H4.
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[(3-cyclopentyl-2-oxopropyl)amino]methyl]thiophene-2-carboxamide;methane?
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[(3-cyclopentyl-2-oxopropyl)amino]methyl]thiophene-2-carboxamide;methane has a molecular weight of 487.07 g/mol, XLogP of 5.34, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[(3-cyclopentyl-2-oxopropyl)amino]methyl]thiophene-2-carboxamide;methane is sourced from PubChem (CID 167693702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).