N-[(1S)-1-[4-ethyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

C29H29N5O2S2 — CID 124631110

About N-[(1S)-1-[4-ethyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

N-[(1S)-1-[4-ethyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (PubChem CID 124631110) has the molecular formula C29H29N5O2S2 and a molecular weight of 543.72 g/mol. Its IUPAC name is N-[(1S)-1-[4-ethyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-ethyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
• PubChem CID: 124631110
• Molecular Formula: C29H29N5O2S2
• Molecular Weight: 543.72 g/mol
• Exact Mass: 543.18
• IUPAC Name: N-[(1S)-1-[4-ethyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
• SMILES: CCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C
• InChI: InChI=1S/C29H29N5O2S2/c1-4-33-27(26(19(2)3)30-28(36)20-12-6-5-7-13-20)31-32-29(33)37-18-25(35)34-21-14-8-10-16-23(21)38-24-17-11-9-15-22(24)34/h5-17,19,26H,4,18H2,1-3H3,(H,30,36)/t26-/m0/s1
• InChIKey: HOAXLJNWMUDPAV-SANMLTNESA-N
• XLogP: 6.35
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.72
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-ethyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

The IUPAC name of N-[(1S)-1-[4-ethyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (CID 124631110) is N-[(1S)-1-[4-ethyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

What is the SMILES notation for N-[(1S)-1-[4-ethyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

The canonical SMILES for N-[(1S)-1-[4-ethyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is CCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C.

What is the InChIKey of N-[(1S)-1-[4-ethyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

The InChIKey is HOAXLJNWMUDPAV-SANMLTNESA-N. The full InChI is InChI=1S/C29H29N5O2S2/c1-4-33-27(26(19(2)3)30-28(36)20-12-6-5-7-13-20)31-32-29(33)37-18-25(35)34-21-14-8-10-16-23(21)38-24-17-11-9-15-22(24)34/h5-17,19,26H,4,18H2,1-3H3,(H,30,36)/t26-/m0/s1.

What are the key properties of N-[(1S)-1-[4-ethyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

N-[(1S)-1-[4-ethyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide has a molecular weight of 543.72 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-ethyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 124631110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).