N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-1,3-thiazole-5-carboxamide;hydrochloride

C27H27ClN6OS — CID 140710998

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-1,3-thiazole-5-carboxamide;hydrochloride
SMILESCc1cnn(Cc2ccc(Cc3nc(C)c(C(=O)NCc4ccc5c(N)nccc5c4)s3)cc2)c1.Cl
InChIInChI=1S/C27H26N6OS.ClH/c1-17-13-31-33(15-17)16-20-5-3-19(4-6-20)12-24-32-18(2)25(35-24)27(34)30-14-21-7-8-23-22(11-21)9-10-29-26(23)28;/h3-11,13,15H,12,14,16H2,1-2H3,(H2,28,29)(H,30,34);1H
InChIKeyTWWUEZZVWZIDPN-UHFFFAOYSA-N
MW519.07 g/mol
LogP5.08
Rot. Bonds7

About N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-1,3-thiazole-5-carboxamide;hydrochloride

N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-1,3-thiazole-5-carboxamide;hydrochloride (PubChem CID 140710998) has the molecular formula C27H27ClN6OS and a molecular weight of 519.07 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-1,3-thiazole-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-1,3-thiazole-5-carboxamide;hydrochloride
PubChem CID140710998
Molecular FormulaC27H27ClN6OS
Molecular Weight519.07 g/mol
Exact Mass518.17
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-1,3-thiazole-5-carboxamide;hydrochloride
SMILESCc1cnn(Cc2ccc(Cc3nc(C)c(C(=O)NCc4ccc5c(N)nccc5c4)s3)cc2)c1.Cl
InChIInChI=1S/C27H26N6OS.ClH/c1-17-13-31-33(15-17)16-20-5-3-19(4-6-20)12-24-32-18(2)25(35-24)27(34)30-14-21-7-8-23-22(11-21)9-10-29-26(23)28;/h3-11,13,15H,12,14,16H2,1-2H3,(H2,28,29)(H,30,34);1H
InChIKeyTWWUEZZVWZIDPN-UHFFFAOYSA-N
XLogP5.08
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.07
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1-aminoisoquinolin-6-yl)methyl]-3-methyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide;hydrochloride
CID 140710996
N-[(1-aminoisoquinolin-6-yl)methyl]-3,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 135120929
N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyano-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 86344933
N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 86345287
N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[[(2,4-dimethyl-1,3-thiazol-5-yl)-methylamino]methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 135120931
6-[[4-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-1H-pyridazin-2-yl]methyl]isoquinolin-1-amine
CID 141446122
N-[(1-aminoisoquinolin-6-yl)methyl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-3-carboxamide
CID 121393180
N-[(1-aminoisoquinolin-6-yl)methyl]-5-chlorothiophene-2-carboxamide
CID 165154235
N-[(1-aminoisoquinolin-6-yl)methyl]-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxamide
CID 121393210
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]-3-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-1,2-thiazole-5-carboxamide;methane
CID 167671950
N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-3-(methoxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 121366358

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-1,3-thiazole-5-carboxamide;hydrochloride?
The IUPAC name of 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) is N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-1,3-thiazole-5-carboxamide;hydrochloride.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-1,3-thiazole-5-carboxamide;hydrochloride?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-1,3-thiazole-5-carboxamide;hydrochloride is Cc1cnn(Cc2ccc(Cc3nc(C)c(C(=O)NCc4ccc5c(N)nccc5c4)s3)cc2)c1.Cl.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-1,3-thiazole-5-carboxamide;hydrochloride?
The InChIKey is TWWUEZZVWZIDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6OS.ClH/c1-17-13-31-33(15-17)16-20-5-3-19(4-6-20)12-24-32-18(2)25(35-24)27(34)30-14-21-7-8-23-22(11-21)9-10-29-26(23)28;/h3-11,13,15H,12,14,16H2,1-2H3,(H2,28,29)(H,30,34);1H.
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-1,3-thiazole-5-carboxamide;hydrochloride?
N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-1,3-thiazole-5-carboxamide;hydrochloride has a molecular weight of 519.07 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-1,3-thiazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 140710998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).