N-[(3S)-1-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(methylamino)-1-oxohexan-3-yl]-3-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide

C25H33ClN6O3S — CID 168974687

About N-[(3S)-1-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(methylamino)-1-oxohexan-3-yl]-3-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide

N-[(3S)-1-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(methylamino)-1-oxohexan-3-yl]-3-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide (PubChem CID 168974687) has the molecular formula C25H33ClN6O3S and a molecular weight of 533.10 g/mol. Its IUPAC name is N-[(3S)-1-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(methylamino)-1-oxohexan-3-yl]-3-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(methylamino)-1-oxohexan-3-yl]-3-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide
• PubChem CID: 168974687
• Molecular Formula: C25H33ClN6O3S
• Molecular Weight: 533.10 g/mol
• Exact Mass: 532.20
• IUPAC Name: N-[(3S)-1-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(methylamino)-1-oxohexan-3-yl]-3-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide
• SMILES: CNCCC[C@@H](CC(=O)Nc1nc(C)c(C(C)(C)C)s1)NC(=O)c1cc(Cl)cc(-c2noc(C)n2)c1
• InChI: InChI=1S/C25H33ClN6O3S/c1-14-21(25(3,4)5)36-24(28-14)31-20(33)13-19(8-7-9-27-6)30-23(34)17-10-16(11-18(26)12-17)22-29-15(2)35-32-22/h10-12,19,27H,7-9,13H2,1-6H3,(H,30,34)(H,28,31,33)/t19-/m0/s1
• InChIKey: QZUVOKXLLXPMJI-IBGZPJMESA-N
• XLogP: 4.89
• TPSA: 122.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.10
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(methylamino)-1-oxohexan-3-yl]-3-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide?

The IUPAC name of N-[(3S)-1-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(methylamino)-1-oxohexan-3-yl]-3-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide (CID 168974687) is N-[(3S)-1-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(methylamino)-1-oxohexan-3-yl]-3-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide.

What is the SMILES notation for N-[(3S)-1-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(methylamino)-1-oxohexan-3-yl]-3-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide?

The canonical SMILES for N-[(3S)-1-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(methylamino)-1-oxohexan-3-yl]-3-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide is CNCCC[C@@H](CC(=O)Nc1nc(C)c(C(C)(C)C)s1)NC(=O)c1cc(Cl)cc(-c2noc(C)n2)c1.

What is the InChIKey of N-[(3S)-1-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(methylamino)-1-oxohexan-3-yl]-3-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide?

The InChIKey is QZUVOKXLLXPMJI-IBGZPJMESA-N. The full InChI is InChI=1S/C25H33ClN6O3S/c1-14-21(25(3,4)5)36-24(28-14)31-20(33)13-19(8-7-9-27-6)30-23(34)17-10-16(11-18(26)12-17)22-29-15(2)35-32-22/h10-12,19,27H,7-9,13H2,1-6H3,(H,30,34)(H,28,31,33)/t19-/m0/s1.

What are the key properties of N-[(3S)-1-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(methylamino)-1-oxohexan-3-yl]-3-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide?

N-[(3S)-1-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(methylamino)-1-oxohexan-3-yl]-3-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide has a molecular weight of 533.10 g/mol, XLogP of 4.89, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(methylamino)-1-oxohexan-3-yl]-3-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide is sourced from PubChem (CID 168974687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).