N-[(1S)-1-[4-ethyl-5-[2-[[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

C27H29N7O4S2 — CID 124581345

About N-[(1S)-1-[4-ethyl-5-[2-[[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

N-[(1S)-1-[4-ethyl-5-[2-[[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (PubChem CID 124581345) has the molecular formula C27H29N7O4S2 and a molecular weight of 579.71 g/mol. Its IUPAC name is N-[(1S)-1-[4-ethyl-5-[2-[[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-ethyl-5-[2-[[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
• PubChem CID: 124581345
• Molecular Formula: C27H29N7O4S2
• Molecular Weight: 579.71 g/mol
• Exact Mass: 579.17
• IUPAC Name: N-[(1S)-1-[4-ethyl-5-[2-[[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
• SMILES: CCn1c(SCC(=O)Nc2nc(-c3ccc(C)c([N+](=O)[O-])c3)cs2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C
• InChI: InChI=1S/C27H29N7O4S2/c1-5-33-24(23(16(2)3)30-25(36)18-9-7-6-8-10-18)31-32-27(33)40-15-22(35)29-26-28-20(14-39-26)19-12-11-17(4)21(13-19)34(37)38/h6-14,16,23H,5,15H2,1-4H3,(H,30,36)(H,28,29,35)/t23-/m0/s1
• InChIKey: RQYHDACXIAQQCL-QHCPKHFHSA-N
• XLogP: 5.50
• TPSA: 144.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.71
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-ethyl-5-[2-[[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

The IUPAC name of N-[(1S)-1-[4-ethyl-5-[2-[[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (CID 124581345) is N-[(1S)-1-[4-ethyl-5-[2-[[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

What is the SMILES notation for N-[(1S)-1-[4-ethyl-5-[2-[[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

The canonical SMILES for N-[(1S)-1-[4-ethyl-5-[2-[[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is CCn1c(SCC(=O)Nc2nc(-c3ccc(C)c([N+](=O)[O-])c3)cs2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C.

What is the InChIKey of N-[(1S)-1-[4-ethyl-5-[2-[[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

The InChIKey is RQYHDACXIAQQCL-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H29N7O4S2/c1-5-33-24(23(16(2)3)30-25(36)18-9-7-6-8-10-18)31-32-27(33)40-15-22(35)29-26-28-20(14-39-26)19-12-11-17(4)21(13-19)34(37)38/h6-14,16,23H,5,15H2,1-4H3,(H,30,36)(H,28,29,35)/t23-/m0/s1.

What are the key properties of N-[(1S)-1-[4-ethyl-5-[2-[[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

N-[(1S)-1-[4-ethyl-5-[2-[[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide has a molecular weight of 579.71 g/mol, XLogP of 5.50, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-ethyl-5-[2-[[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 124581345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).