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

C20H22N6OS — CID 139360859

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

N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-5,6,7,8-tetrahydroisoquinoline-3-carboxamide (PubChem CID 139360859) has the molecular formula C20H22N6OS and a molecular weight of 394.50 g/mol. Its IUPAC name is N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-5,6,7,8-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-5,6,7,8-tetrahydroisoquinoline-3-carboxamide
• PubChem CID: 139360859
• Molecular Formula: C20H22N6OS
• Molecular Weight: 394.50 g/mol
• Exact Mass: 394.16
• IUPAC Name: N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-5,6,7,8-tetrahydroisoquinoline-3-carboxamide
• SMILES: C[C@H](Sc1nncn1C)c1ccnc(NC(=O)c2cc3c(cn2)CCCC3)c1
• InChI: InChI=1S/C20H22N6OS/c1-13(28-20-25-23-12-26(20)2)14-7-8-21-18(10-14)24-19(27)17-9-15-5-3-4-6-16(15)11-22-17/h7-13H,3-6H2,1-2H3,(H,21,24,27)/t13-/m0/s1
• InChIKey: SJCDGIQMURLVOC-ZDUSSCGKSA-N
• XLogP: 3.59
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.50
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-5,6,7,8-tetrahydroisoquinoline-3-carboxamide?

The IUPAC name of N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-5,6,7,8-tetrahydroisoquinoline-3-carboxamide (CID 139360859) is N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-5,6,7,8-tetrahydroisoquinoline-3-carboxamide.

What is the SMILES notation for N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-5,6,7,8-tetrahydroisoquinoline-3-carboxamide?

The canonical SMILES for N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-5,6,7,8-tetrahydroisoquinoline-3-carboxamide is C[C@H](Sc1nncn1C)c1ccnc(NC(=O)c2cc3c(cn2)CCCC3)c1.

What is the InChIKey of N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-5,6,7,8-tetrahydroisoquinoline-3-carboxamide?

The InChIKey is SJCDGIQMURLVOC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22N6OS/c1-13(28-20-25-23-12-26(20)2)14-7-8-21-18(10-14)24-19(27)17-9-15-5-3-4-6-16(15)11-22-17/h7-13H,3-6H2,1-2H3,(H,21,24,27)/t13-/m0/s1.

What are the key properties of N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-5,6,7,8-tetrahydroisoquinoline-3-carboxamide?

N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-5,6,7,8-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 394.50 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-5,6,7,8-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 139360859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).