(2R)-N-[(1S)-1-phenylethyl]-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide

C24H27N5OS — CID 6401826

About (2R)-N-[(1S)-1-phenylethyl]-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide

(2R)-N-[(1S)-1-phenylethyl]-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide (PubChem CID 6401826) has the molecular formula C24H27N5OS and a molecular weight of 433.58 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-phenylethyl]-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide.

Molecular Properties

• Compound Name: (2R)-N-[(1S)-1-phenylethyl]-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
• PubChem CID: 6401826
• Molecular Formula: C24H27N5OS
• Molecular Weight: 433.58 g/mol
• Exact Mass: 433.19
• IUPAC Name: (2R)-N-[(1S)-1-phenylethyl]-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
• SMILES: CCCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)N[C@@H](C)c3ccccc3)nc21
• InChI: InChI=1S/C24H27N5OS/c1-4-15-29-19-14-10-9-13-18(19)21-22(29)26-24(28-27-21)31-20(5-2)23(30)25-16(3)17-11-7-6-8-12-17/h6-14,16,20H,4-5,15H2,1-3H3,(H,25,30)/t16-,20+/m0/s1
• InChIKey: VRTVOYOXZRMDBM-OXJNMPFZSA-N
• XLogP: 5.14
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.58
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-phenylethyl]-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide?

The IUPAC name of (2R)-N-[(1S)-1-phenylethyl]-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide (CID 6401826) is (2R)-N-[(1S)-1-phenylethyl]-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide.

What is the SMILES notation for (2R)-N-[(1S)-1-phenylethyl]-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide?

The canonical SMILES for (2R)-N-[(1S)-1-phenylethyl]-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide is CCCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)N[C@@H](C)c3ccccc3)nc21.

What is the InChIKey of (2R)-N-[(1S)-1-phenylethyl]-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide?

The InChIKey is VRTVOYOXZRMDBM-OXJNMPFZSA-N. The full InChI is InChI=1S/C24H27N5OS/c1-4-15-29-19-14-10-9-13-18(19)21-22(29)26-24(28-27-21)31-20(5-2)23(30)25-16(3)17-11-7-6-8-12-17/h6-14,16,20H,4-5,15H2,1-3H3,(H,25,30)/t16-,20+/m0/s1.

What are the key properties of (2R)-N-[(1S)-1-phenylethyl]-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide?

(2R)-N-[(1S)-1-phenylethyl]-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide has a molecular weight of 433.58 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1S)-1-phenylethyl]-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide is sourced from PubChem (CID 6401826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).