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

C23H21N5OS — CID 139360498

IUPACN-[3-[(1S)-1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide
SMILESC[C@H](Sc1nncn1C1CC1)c1cccc(NC(=O)c2cc3ccccc3cn2)c1
InChIInChI=1S/C23H21N5OS/c1-15(30-23-27-25-14-28(23)20-9-10-20)16-7-4-8-19(11-16)26-22(29)21-12-17-5-2-3-6-18(17)13-24-21/h2-8,11-15,20H,9-10H2,1H3,(H,26,29)/t15-/m0/s1
InChIKeyXVNBAJXAJNWRHJ-HNNXBMFYSA-N
MW415.52 g/mol
LogP5.27
Rot. Bonds6

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

N-[3-[(1S)-1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide (PubChem CID 139360498) has the molecular formula C23H21N5OS and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[3-[(1S)-1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(1S)-1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide
PubChem CID139360498
Molecular FormulaC23H21N5OS
Molecular Weight415.52 g/mol
Exact Mass415.15
IUPAC NameN-[3-[(1S)-1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide
SMILESC[C@H](Sc1nncn1C1CC1)c1cccc(NC(=O)c2cc3ccccc3cn2)c1
InChIInChI=1S/C23H21N5OS/c1-15(30-23-27-25-14-28(23)20-9-10-20)16-7-4-8-19(11-16)26-22(29)21-12-17-5-2-3-6-18(17)13-24-21/h2-8,11-15,20H,9-10H2,1H3,(H,26,29)/t15-/m0/s1
InChIKeyXVNBAJXAJNWRHJ-HNNXBMFYSA-N
XLogP5.27
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.52
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[3-[(1S)-1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
USRE48711, Example 59
CID 49870614
USRE48711, Example 157
CID 58102936
USRE48711, Example 93
CID 58102944

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S)-1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide?
The IUPAC name of N-[3-[(1S)-1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide (CID 139360498) is N-[3-[(1S)-1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[3-[(1S)-1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[3-[(1S)-1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide is C[C@H](Sc1nncn1C1CC1)c1cccc(NC(=O)c2cc3ccccc3cn2)c1.
What is the InChIKey of N-[3-[(1S)-1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide?
The InChIKey is XVNBAJXAJNWRHJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H21N5OS/c1-15(30-23-27-25-14-28(23)20-9-10-20)16-7-4-8-19(11-16)26-22(29)21-12-17-5-2-3-6-18(17)13-24-21/h2-8,11-15,20H,9-10H2,1H3,(H,26,29)/t15-/m0/s1.
What are the key properties of N-[3-[(1S)-1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide?
N-[3-[(1S)-1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide has a molecular weight of 415.52 g/mol, XLogP of 5.27, 6 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-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide is sourced from PubChem (CID 139360498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).