butyl N-[[2-(2-methylpropyl)-4-[4-[[2-(1,3-thiazol-2-yl)imidazol-1-yl]methyl]phenyl]-1,3-thiazol-5-yl]sulfonyl]carbamate

C25H29N5O4S3 — CID 166492420

About butyl N-[[2-(2-methylpropyl)-4-[4-[[2-(1,3-thiazol-2-yl)imidazol-1-yl]methyl]phenyl]-1,3-thiazol-5-yl]sulfonyl]carbamate

butyl N-[[2-(2-methylpropyl)-4-[4-[[2-(1,3-thiazol-2-yl)imidazol-1-yl]methyl]phenyl]-1,3-thiazol-5-yl]sulfonyl]carbamate (PubChem CID 166492420) has the molecular formula C25H29N5O4S3 and a molecular weight of 559.74 g/mol. Its IUPAC name is butyl N-[[2-(2-methylpropyl)-4-[4-[[2-(1,3-thiazol-2-yl)imidazol-1-yl]methyl]phenyl]-1,3-thiazol-5-yl]sulfonyl]carbamate.

Molecular Properties

• Compound Name: butyl N-[[2-(2-methylpropyl)-4-[4-[[2-(1,3-thiazol-2-yl)imidazol-1-yl]methyl]phenyl]-1,3-thiazol-5-yl]sulfonyl]carbamate
• PubChem CID: 166492420
• Molecular Formula: C25H29N5O4S3
• Molecular Weight: 559.74 g/mol
• Exact Mass: 559.14
• IUPAC Name: butyl N-[[2-(2-methylpropyl)-4-[4-[[2-(1,3-thiazol-2-yl)imidazol-1-yl]methyl]phenyl]-1,3-thiazol-5-yl]sulfonyl]carbamate
• SMILES: CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)nc1-c1ccc(Cn2ccnc2-c2nccs2)cc1
• InChI: InChI=1S/C25H29N5O4S3/c1-4-5-13-34-25(31)29-37(32,33)24-21(28-20(36-24)15-17(2)3)19-8-6-18(7-9-19)16-30-12-10-26-22(30)23-27-11-14-35-23/h6-12,14,17H,4-5,13,15-16H2,1-3H3,(H,29,31)
• InChIKey: IJDOIUGFGPUWNK-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 116.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.74
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl N-[[2-(2-methylpropyl)-4-[4-[[2-(1,3-thiazol-2-yl)imidazol-1-yl]methyl]phenyl]-1,3-thiazol-5-yl]sulfonyl]carbamate?

The IUPAC name of butyl N-[[2-(2-methylpropyl)-4-[4-[[2-(1,3-thiazol-2-yl)imidazol-1-yl]methyl]phenyl]-1,3-thiazol-5-yl]sulfonyl]carbamate (CID 166492420) is butyl N-[[2-(2-methylpropyl)-4-[4-[[2-(1,3-thiazol-2-yl)imidazol-1-yl]methyl]phenyl]-1,3-thiazol-5-yl]sulfonyl]carbamate.

What is the SMILES notation for butyl N-[[2-(2-methylpropyl)-4-[4-[[2-(1,3-thiazol-2-yl)imidazol-1-yl]methyl]phenyl]-1,3-thiazol-5-yl]sulfonyl]carbamate?

The canonical SMILES for butyl N-[[2-(2-methylpropyl)-4-[4-[[2-(1,3-thiazol-2-yl)imidazol-1-yl]methyl]phenyl]-1,3-thiazol-5-yl]sulfonyl]carbamate is CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)nc1-c1ccc(Cn2ccnc2-c2nccs2)cc1.

What is the InChIKey of butyl N-[[2-(2-methylpropyl)-4-[4-[[2-(1,3-thiazol-2-yl)imidazol-1-yl]methyl]phenyl]-1,3-thiazol-5-yl]sulfonyl]carbamate?

The InChIKey is IJDOIUGFGPUWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4S3/c1-4-5-13-34-25(31)29-37(32,33)24-21(28-20(36-24)15-17(2)3)19-8-6-18(7-9-19)16-30-12-10-26-22(30)23-27-11-14-35-23/h6-12,14,17H,4-5,13,15-16H2,1-3H3,(H,29,31).

What are the key properties of butyl N-[[2-(2-methylpropyl)-4-[4-[[2-(1,3-thiazol-2-yl)imidazol-1-yl]methyl]phenyl]-1,3-thiazol-5-yl]sulfonyl]carbamate?

butyl N-[[2-(2-methylpropyl)-4-[4-[[2-(1,3-thiazol-2-yl)imidazol-1-yl]methyl]phenyl]-1,3-thiazol-5-yl]sulfonyl]carbamate has a molecular weight of 559.74 g/mol, XLogP of 5.59, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for butyl N-[[2-(2-methylpropyl)-4-[4-[[2-(1,3-thiazol-2-yl)imidazol-1-yl]methyl]phenyl]-1,3-thiazol-5-yl]sulfonyl]carbamate is sourced from PubChem (CID 166492420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).