1-chloro-N-[(5-methyl-1,3-thiazol-2-yl)methyl]isoquinoline-3-carboxamide

C15H12ClN3OS — CID 103822717

IUPAC1-chloro-N-[(5-methyl-1,3-thiazol-2-yl)methyl]isoquinoline-3-carboxamide
SMILESCc1cnc(CNC(=O)c2cc3ccccc3c(Cl)n2)s1
InChIInChI=1S/C15H12ClN3OS/c1-9-7-17-13(21-9)8-18-15(20)12-6-10-4-2-3-5-11(10)14(16)19-12/h2-7H,8H2,1H3,(H,18,20)
InChIKeyDIHUUHNEXKTCOH-UHFFFAOYSA-N
MW317.80 g/mol
LogP3.58
Rot. Bonds3

About 1-chloro-N-[(5-methyl-1,3-thiazol-2-yl)methyl]isoquinoline-3-carboxamide

1-chloro-N-[(5-methyl-1,3-thiazol-2-yl)methyl]isoquinoline-3-carboxamide (PubChem CID 103822717) has the molecular formula C15H12ClN3OS and a molecular weight of 317.80 g/mol. Its IUPAC name is 1-chloro-N-[(5-methyl-1,3-thiazol-2-yl)methyl]isoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-chloro-N-[(5-methyl-1,3-thiazol-2-yl)methyl]isoquinoline-3-carboxamide
PubChem CID103822717
Molecular FormulaC15H12ClN3OS
Molecular Weight317.80 g/mol
Exact Mass317.04
IUPAC Name1-chloro-N-[(5-methyl-1,3-thiazol-2-yl)methyl]isoquinoline-3-carboxamide
SMILESCc1cnc(CNC(=O)c2cc3ccccc3c(Cl)n2)s1
InChIInChI=1S/C15H12ClN3OS/c1-9-7-17-13(21-9)8-18-15(20)12-6-10-4-2-3-5-11(10)14(16)19-12/h2-7H,8H2,1H3,(H,18,20)
InChIKeyDIHUUHNEXKTCOH-UHFFFAOYSA-N
XLogP3.58
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[(5-methyl-1,3-thiazol-2-yl)methyl]pyridine-2-carboxamide
CID 110746418
5-chloro-N-[(5-methyl-1,3-thiazol-2-yl)methyl]pyrazine-2-carboxamide
CID 107257898
1-chloro-N-[(1-methylpyrrol-2-yl)methyl]isoquinoline-3-carboxamide
CID 103714433
methyl 2-[(1-chloroisoquinoline-3-carbonyl)amino]acetate
CID 43343362
1-chloro-N-[[3-(methylcarbamoyl)phenyl]methyl]isoquinoline-3-carboxamide
CID 55669454
1-chloro-N-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-3-carboxamide
CID 115282633
6-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoyl]pyridine-3-carboxylic acid
CID 106704146
2-(1H-indol-3-yl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]acetamide
CID 110746414
1-chloro-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]isoquinolin-3-amine
CID 133323288
1-chloro-N-(2-methylsulfinylethyl)isoquinoline-3-carboxamide
CID 113276462
1-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]isoquinoline-3-carboxamide
CID 55668901
1-chloro-N-[2-oxo-2-(propylamino)ethyl]isoquinoline-3-carboxamide
CID 43567471

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[(5-methyl-1,3-thiazol-2-yl)methyl]isoquinoline-3-carboxamide?
The IUPAC name of 1-chloro-N-[(5-methyl-1,3-thiazol-2-yl)methyl]isoquinoline-3-carboxamide (CID 103822717) is 1-chloro-N-[(5-methyl-1,3-thiazol-2-yl)methyl]isoquinoline-3-carboxamide.
What is the SMILES notation for 1-chloro-N-[(5-methyl-1,3-thiazol-2-yl)methyl]isoquinoline-3-carboxamide?
The canonical SMILES for 1-chloro-N-[(5-methyl-1,3-thiazol-2-yl)methyl]isoquinoline-3-carboxamide is Cc1cnc(CNC(=O)c2cc3ccccc3c(Cl)n2)s1.
What is the InChIKey of 1-chloro-N-[(5-methyl-1,3-thiazol-2-yl)methyl]isoquinoline-3-carboxamide?
The InChIKey is DIHUUHNEXKTCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3OS/c1-9-7-17-13(21-9)8-18-15(20)12-6-10-4-2-3-5-11(10)14(16)19-12/h2-7H,8H2,1H3,(H,18,20).
What are the key properties of 1-chloro-N-[(5-methyl-1,3-thiazol-2-yl)methyl]isoquinoline-3-carboxamide?
1-chloro-N-[(5-methyl-1,3-thiazol-2-yl)methyl]isoquinoline-3-carboxamide has a molecular weight of 317.80 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[(5-methyl-1,3-thiazol-2-yl)methyl]isoquinoline-3-carboxamide is sourced from PubChem (CID 103822717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).