(3R)-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C18H25N5OS — CID 97284678

About (3R)-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 97284678) has the molecular formula C18H25N5OS and a molecular weight of 359.50 g/mol. Its IUPAC name is (3R)-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 97284678
• Molecular Formula: C18H25N5OS
• Molecular Weight: 359.50 g/mol
• Exact Mass: 359.18
• IUPAC Name: (3R)-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CCn1c(C)nnc1SCCNC(=O)[C@H]1Cc2ccccc2CN1C
• InChI: InChI=1S/C18H25N5OS/c1-4-23-13(2)20-21-18(23)25-10-9-19-17(24)16-11-14-7-5-6-8-15(14)12-22(16)3/h5-8,16H,4,9-12H2,1-3H3,(H,19,24)/t16-/m1/s1
• InChIKey: YQDULXKGOCMFRJ-MRXNPFEDSA-N
• XLogP: 1.87
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.50
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3R)-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 97284678) is (3R)-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3R)-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3R)-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCn1c(C)nnc1SCCNC(=O)[C@H]1Cc2ccccc2CN1C.

What is the InChIKey of (3R)-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is YQDULXKGOCMFRJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H25N5OS/c1-4-23-13(2)20-21-18(23)25-10-9-19-17(24)16-11-14-7-5-6-8-15(14)12-22(16)3/h5-8,16H,4,9-12H2,1-3H3,(H,19,24)/t16-/m1/s1.

What are the key properties of (3R)-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3R)-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 359.50 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 97284678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).