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

C27H26N6OS — CID 86344934

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-1,3-thiazole-5-carboxamide
SMILESCc1cnn(Cc2ccc(Cc3nc(C)c(C(=O)NCc4ccc5c(N)nccc5c4)s3)cc2)c1
InChIInChI=1S/C27H26N6OS/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)
InChIKeyUAXGFNOVXFRLLA-UHFFFAOYSA-N
MW482.61 g/mol
LogP4.66
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

N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 86344934) has the molecular formula C27H26N6OS and a molecular weight of 482.61 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.

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
PubChem CID86344934
Molecular FormulaC27H26N6OS
Molecular Weight482.61 g/mol
Exact Mass482.19
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-1,3-thiazole-5-carboxamide
SMILESCc1cnn(Cc2ccc(Cc3nc(C)c(C(=O)NCc4ccc5c(N)nccc5c4)s3)cc2)c1
InChIInChI=1S/C27H26N6OS/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)
InChIKeyUAXGFNOVXFRLLA-UHFFFAOYSA-N
XLogP4.66
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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?
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 (CID 86344934) is N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-1,3-thiazole-5-carboxamide.
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?
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 is Cc1cnn(Cc2ccc(Cc3nc(C)c(C(=O)NCc4ccc5c(N)nccc5c4)s3)cc2)c1.
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?
The InChIKey is UAXGFNOVXFRLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6OS/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).
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?
N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 482.61 g/mol, XLogP of 4.66, 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 is sourced from PubChem (CID 86344934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).