N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide

C21H19N5OS — CID 139360486

IUPACN-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide
SMILESC[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc3ccccc3cn2)c1
InChIInChI=1S/C21H19N5OS/c1-14(28-21-25-23-13-26(21)2)15-8-5-9-18(10-15)24-20(27)19-11-16-6-3-4-7-17(16)12-22-19/h3-14H,1-2H3,(H,24,27)/t14-/m0/s1
InChIKeyISYOOTUPLKWBDU-AWEZNQCLSA-N
MW389.48 g/mol
LogP4.47
Rot. Bonds5

About N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide

N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide (PubChem CID 139360486) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide
PubChem CID139360486
Molecular FormulaC21H19N5OS
Molecular Weight389.48 g/mol
Exact Mass389.13
IUPAC NameN-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide
SMILESC[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc3ccccc3cn2)c1
InChIInChI=1S/C21H19N5OS/c1-14(28-21-25-23-13-26(21)2)15-8-5-9-18(10-15)24-20(27)19-11-16-6-3-4-7-17(16)12-22-19/h3-14H,1-2H3,(H,24,27)/t14-/m0/s1
InChIKeyISYOOTUPLKWBDU-AWEZNQCLSA-N
XLogP4.47
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)phenyl][3,4'-bipyridine]-2'-carboxamide
CID 58102999
(S)-N-(3-(1-((4-methyl-4H-1,2,4-triazol-3-yl)thio)ethyl)phenyl)-6-(trifluoromethyl)picolinamide
CID 139360724
2-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrimidine-4-carboxamide
CID 139360895
N-(3,5-dimethylphenyl)-4-({[4-ethyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}methyl)benzamide
CID 1290573
2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 3954221
N-(3,5-dimethylphenyl)-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetamide
CID 5101226
N-[3-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]quinoline-2-carboxamide
CID 7151255
N-(4-(2,3-dihydroimidazo[2,1-b]thiazol-6-yl)phenyl)quinoline-2-carboxamide
CID 7151300
4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-quinolin-6-ylbenzamide
CID 148911027
N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide
CID 139350163
6-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 139360328
N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4,6-bis(trifluoromethyl)pyridine-2-carboxamide
CID 139360487

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide?
The IUPAC name of N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide (CID 139360486) is N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide is C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc3ccccc3cn2)c1.
What is the InChIKey of N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide?
The InChIKey is ISYOOTUPLKWBDU-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H19N5OS/c1-14(28-21-25-23-13-26(21)2)15-8-5-9-18(10-15)24-20(27)19-11-16-6-3-4-7-17(16)12-22-19/h3-14H,1-2H3,(H,24,27)/t14-/m0/s1.
What are the key properties of N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide?
N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide has a molecular weight of 389.48 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide is sourced from PubChem (CID 139360486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).