N-[(1R)-1-[5-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide

C26H26ClN7O4S2 — CID 124631115

About N-[(1R)-1-[5-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide

N-[(1R)-1-[5-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide (PubChem CID 124631115) has the molecular formula C26H26ClN7O4S2 and a molecular weight of 600.13 g/mol. Its IUPAC name is N-[(1R)-1-[5-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[5-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide
• PubChem CID: 124631115
• Molecular Formula: C26H26ClN7O4S2
• Molecular Weight: 600.13 g/mol
• Exact Mass: 599.12
• IUPAC Name: N-[(1R)-1-[5-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide
• SMILES: CCn1c(SCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)nnc1[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(C)C
• InChI: InChI=1S/C26H26ClN7O4S2/c1-4-33-23(22(15(2)3)30-24(36)17-6-5-7-19(12-17)34(37)38)31-32-26(33)40-14-21(35)29-25-28-20(13-39-25)16-8-10-18(27)11-9-16/h5-13,15,22H,4,14H2,1-3H3,(H,30,36)(H,28,29,35)/t22-/m1/s1
• InChIKey: QIVACMBTMSYRCJ-JOCHJYFZSA-N
• XLogP: 5.84
• 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	600.13
LogP ≤ 5	5.84
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-[(1R)-1-[5-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide?

The IUPAC name of N-[(1R)-1-[5-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide (CID 124631115) is N-[(1R)-1-[5-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide.

What is the SMILES notation for N-[(1R)-1-[5-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide?

The canonical SMILES for N-[(1R)-1-[5-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide is CCn1c(SCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)nnc1[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(C)C.

What is the InChIKey of N-[(1R)-1-[5-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide?

The InChIKey is QIVACMBTMSYRCJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H26ClN7O4S2/c1-4-33-23(22(15(2)3)30-24(36)17-6-5-7-19(12-17)34(37)38)31-32-26(33)40-14-21(35)29-25-28-20(13-39-25)16-8-10-18(27)11-9-16/h5-13,15,22H,4,14H2,1-3H3,(H,30,36)(H,28,29,35)/t22-/m1/s1.

What are the key properties of N-[(1R)-1-[5-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide?

N-[(1R)-1-[5-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide has a molecular weight of 600.13 g/mol, XLogP of 5.84, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[5-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide is sourced from PubChem (CID 124631115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).