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

C25H33ClN4OS — CID 167594433

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-4-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]thiophene-2-carboxamide;methane
SMILESC.Cc1c(Cl)sc(C(=O)NCc2ccc3c(N)nccc3c2)c1CCC1CCN(C)CC1
InChIInChI=1S/C24H29ClN4OS.CH4/c1-15-19(5-3-16-8-11-29(2)12-9-16)21(31-22(15)25)24(30)28-14-17-4-6-20-18(13-17)7-10-27-23(20)26;/h4,6-7,10,13,16H,3,5,8-9,11-12,14H2,1-2H3,(H2,26,27)(H,28,30);1H4
InChIKeyIWAREXBJWPGSKC-UHFFFAOYSA-N
MW473.09 g/mol
LogP5.68
Rot. Bonds6

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

N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-4-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]thiophene-2-carboxamide;methane (PubChem CID 167594433) has the molecular formula C25H33ClN4OS and a molecular weight of 473.09 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-4-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]thiophene-2-carboxamide;methane.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-4-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]thiophene-2-carboxamide;methane
PubChem CID167594433
Molecular FormulaC25H33ClN4OS
Molecular Weight473.09 g/mol
Exact Mass472.21
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-4-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]thiophene-2-carboxamide;methane
SMILESC.Cc1c(Cl)sc(C(=O)NCc2ccc3c(N)nccc3c2)c1CCC1CCN(C)CC1
InChIInChI=1S/C24H29ClN4OS.CH4/c1-15-19(5-3-16-8-11-29(2)12-9-16)21(31-22(15)25)24(30)28-14-17-4-6-20-18(13-17)7-10-27-23(20)26;/h4,6-7,10,13,16H,3,5,8-9,11-12,14H2,1-2H3,(H2,26,27)(H,28,30);1H4
InChIKeyIWAREXBJWPGSKC-UHFFFAOYSA-N
XLogP5.68
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.09
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-(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
N-[(1-aminoisoquinolin-6-yl)methyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide
CID 165154186
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
1-[6-[(1-aminoisoquinolin-6-yl)methylamino]-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propan-1-one
CID 167548640
N-[(1-aminoisoquinolin-6-yl)methyl]-5-chlorothiophene-2-carboxamide
CID 165154235
3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]propan-1-one;methane
CID 167680257
N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-1,3-thiazole-5-carboxamide;hydrochloride
CID 140710998
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[(3-cyclopentyl-2-oxopropyl)amino]methyl]thiophene-2-carboxamide;methane
CID 167693702
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-[6-[(1-methylpiperidin-4-yl)methylamino]pyrazin-2-yl]propan-1-one
CID 167554786

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-4-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]thiophene-2-carboxamide;methane?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-4-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]thiophene-2-carboxamide;methane (CID 167594433) is N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-4-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]thiophene-2-carboxamide;methane.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-4-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]thiophene-2-carboxamide;methane?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-4-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]thiophene-2-carboxamide;methane is C.Cc1c(Cl)sc(C(=O)NCc2ccc3c(N)nccc3c2)c1CCC1CCN(C)CC1.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-4-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]thiophene-2-carboxamide;methane?
The InChIKey is IWAREXBJWPGSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4OS.CH4/c1-15-19(5-3-16-8-11-29(2)12-9-16)21(31-22(15)25)24(30)28-14-17-4-6-20-18(13-17)7-10-27-23(20)26;/h4,6-7,10,13,16H,3,5,8-9,11-12,14H2,1-2H3,(H2,26,27)(H,28,30);1H4.
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-4-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]thiophene-2-carboxamide;methane?
N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-4-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]thiophene-2-carboxamide;methane has a molecular weight of 473.09 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-4-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]thiophene-2-carboxamide;methane is sourced from PubChem (CID 167594433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).