N-cyclopropyl-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-hexylbenzamide

C23H31N3O2S — CID 5200011

About N-cyclopropyl-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-hexylbenzamide

N-cyclopropyl-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-hexylbenzamide (PubChem CID 5200011) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is N-cyclopropyl-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-hexylbenzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-hexylbenzamide
• PubChem CID: 5200011
• Molecular Formula: C23H31N3O2S
• Molecular Weight: 413.59 g/mol
• Exact Mass: 413.21
• IUPAC Name: N-cyclopropyl-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-hexylbenzamide
• SMILES: CCCCCCc1ccc(C(=O)N(CC(=O)Nc2nc(C)c(C)s2)C2CC2)cc1
• InChI: InChI=1S/C23H31N3O2S/c1-4-5-6-7-8-18-9-11-19(12-10-18)22(28)26(20-13-14-20)15-21(27)25-23-24-16(2)17(3)29-23/h9-12,20H,4-8,13-15H2,1-3H3,(H,24,25,27)
• InChIKey: BGTQHBYWMNMGJB-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.59
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-hexylbenzamide?

The IUPAC name of N-cyclopropyl-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-hexylbenzamide (CID 5200011) is N-cyclopropyl-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-hexylbenzamide.

What is the SMILES notation for N-cyclopropyl-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-hexylbenzamide?

The canonical SMILES for N-cyclopropyl-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-hexylbenzamide is CCCCCCc1ccc(C(=O)N(CC(=O)Nc2nc(C)c(C)s2)C2CC2)cc1.

What is the InChIKey of N-cyclopropyl-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-hexylbenzamide?

The InChIKey is BGTQHBYWMNMGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-4-5-6-7-8-18-9-11-19(12-10-18)22(28)26(20-13-14-20)15-21(27)25-23-24-16(2)17(3)29-23/h9-12,20H,4-8,13-15H2,1-3H3,(H,24,25,27).

What are the key properties of N-cyclopropyl-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-hexylbenzamide?

N-cyclopropyl-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-hexylbenzamide has a molecular weight of 413.59 g/mol, XLogP of 5.13, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-hexylbenzamide is sourced from PubChem (CID 5200011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).