1,3-thiazol-5-ylmethyl N-[4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C26H31N5O5S2 — CID 11753275

About 1,3-thiazol-5-ylmethyl N-[4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 11753275) has the molecular formula C26H31N5O5S2 and a molecular weight of 557.70 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 11753275
• Molecular Formula: C26H31N5O5S2
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.18
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OCc1cncs1)S(=O)(=O)c1ccc2nc[nH]c2c1
• InChI: InChI=1S/C26H31N5O5S2/c1-18(2)13-31(38(34,35)21-8-9-22-23(11-21)29-16-28-22)14-25(32)24(10-19-6-4-3-5-7-19)30-26(33)36-15-20-12-27-17-37-20/h3-9,11-12,16-18,24-25,32H,10,13-15H2,1-2H3,(H,28,29)(H,30,33)
• InChIKey: VANNEDNIGYUZHY-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 137.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 11753275) is 1,3-thiazol-5-ylmethyl N-[4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OCc1cncs1)S(=O)(=O)c1ccc2nc[nH]c2c1.

What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is VANNEDNIGYUZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O5S2/c1-18(2)13-31(38(34,35)21-8-9-22-23(11-21)29-16-28-22)14-25(32)24(10-19-6-4-3-5-7-19)30-26(33)36-15-20-12-27-17-37-20/h3-9,11-12,16-18,24-25,32H,10,13-15H2,1-2H3,(H,28,29)(H,30,33).

What are the key properties of 1,3-thiazol-5-ylmethyl N-[4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

1,3-thiazol-5-ylmethyl N-[4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 557.70 g/mol, XLogP of 3.56, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-5-ylmethyl N-[4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 11753275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).