N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-5,6,7,8-tetrahydroisoquinoline-4-carboxamide

C21H23N5OS — CID 167936360

IUPACN-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-5,6,7,8-tetrahydroisoquinoline-4-carboxamide
SMILESCC(Sc1nncn1C)c1cccc(NC(=O)c2cncc3c2CCCC3)c1
InChIInChI=1S/C21H23N5OS/c1-14(28-21-25-23-13-26(21)2)15-7-5-8-17(10-15)24-20(27)19-12-22-11-16-6-3-4-9-18(16)19/h5,7-8,10-14H,3-4,6,9H2,1-2H3,(H,24,27)
InChIKeyZUSHGZJLWUCJEQ-UHFFFAOYSA-N
MW393.52 g/mol
LogP4.19
Rot. Bonds5

About N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-5,6,7,8-tetrahydroisoquinoline-4-carboxamide

N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-5,6,7,8-tetrahydroisoquinoline-4-carboxamide (PubChem CID 167936360) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-5,6,7,8-tetrahydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-5,6,7,8-tetrahydroisoquinoline-4-carboxamide
PubChem CID167936360
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC NameN-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-5,6,7,8-tetrahydroisoquinoline-4-carboxamide
SMILESCC(Sc1nncn1C)c1cccc(NC(=O)c2cncc3c2CCCC3)c1
InChIInChI=1S/C21H23N5OS/c1-14(28-21-25-23-13-26(21)2)15-7-5-8-17(10-15)24-20(27)19-12-22-11-16-6-3-4-9-18(16)19/h5,7-8,10-14H,3-4,6,9H2,1-2H3,(H,24,27)
InChIKeyZUSHGZJLWUCJEQ-UHFFFAOYSA-N
XLogP4.19
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-5,6,7,8-tetrahydroisoquinoline-4-carboxamide with MolForge

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Related Compounds

4-chloro-N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide
CID 139350195
4,6-dimethyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide
CID 139360749
3-methyl-N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide
CID 167936827
N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoxaline-2-carboxamide
CID 139349698
N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide
CID 139350163
4-(methylamino)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide
CID 139350109
N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide
CID 139360505
3-(3-hydroxypyrrolidine-1-carbonyl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]azetidine-1-carboxamide
CID 155597056
4-[(3R)-3-hydroxypiperidine-1-carbonyl]-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide
CID 165378907
6-ethoxy-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide
CID 139361177
N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-5-oxa-8-azaspiro[3.5]nonane-8-carboxamide
CID 155596985
N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-2-propan-2-ylmorpholine-4-carboxamide
CID 155597165

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-5,6,7,8-tetrahydroisoquinoline-4-carboxamide?
The IUPAC name of N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-5,6,7,8-tetrahydroisoquinoline-4-carboxamide (CID 167936360) is N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-5,6,7,8-tetrahydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-5,6,7,8-tetrahydroisoquinoline-4-carboxamide?
The canonical SMILES for N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-5,6,7,8-tetrahydroisoquinoline-4-carboxamide is CC(Sc1nncn1C)c1cccc(NC(=O)c2cncc3c2CCCC3)c1.
What is the InChIKey of N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-5,6,7,8-tetrahydroisoquinoline-4-carboxamide?
The InChIKey is ZUSHGZJLWUCJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS/c1-14(28-21-25-23-13-26(21)2)15-7-5-8-17(10-15)24-20(27)19-12-22-11-16-6-3-4-9-18(16)19/h5,7-8,10-14H,3-4,6,9H2,1-2H3,(H,24,27).
What are the key properties of N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-5,6,7,8-tetrahydroisoquinoline-4-carboxamide?
N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-5,6,7,8-tetrahydroisoquinoline-4-carboxamide has a molecular weight of 393.52 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-5,6,7,8-tetrahydroisoquinoline-4-carboxamide is sourced from PubChem (CID 167936360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).