1,3-thiazol-5-ylmethyl N-benzyl-N-[1-phenyl-4-(1,3-thiazol-5-ylmethylcarbamoyloxy)butan-2-yl]carbamate

C27H28N4O4S2 — CID 66832489

About 1,3-thiazol-5-ylmethyl N-benzyl-N-[1-phenyl-4-(1,3-thiazol-5-ylmethylcarbamoyloxy)butan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-benzyl-N-[1-phenyl-4-(1,3-thiazol-5-ylmethylcarbamoyloxy)butan-2-yl]carbamate (PubChem CID 66832489) has the molecular formula C27H28N4O4S2 and a molecular weight of 536.68 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-benzyl-N-[1-phenyl-4-(1,3-thiazol-5-ylmethylcarbamoyloxy)butan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-benzyl-N-[1-phenyl-4-(1,3-thiazol-5-ylmethylcarbamoyloxy)butan-2-yl]carbamate
• PubChem CID: 66832489
• Molecular Formula: C27H28N4O4S2
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.16
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-benzyl-N-[1-phenyl-4-(1,3-thiazol-5-ylmethylcarbamoyloxy)butan-2-yl]carbamate
• SMILES: O=C(NCc1cncs1)OCCC(Cc1ccccc1)N(Cc1ccccc1)C(=O)OCc1cncs1
• InChI: InChI=1S/C27H28N4O4S2/c32-26(30-16-24-14-28-19-36-24)34-12-11-23(13-21-7-3-1-4-8-21)31(17-22-9-5-2-6-10-22)27(33)35-18-25-15-29-20-37-25/h1-10,14-15,19-20,23H,11-13,16-18H2,(H,30,32)
• InChIKey: PDKKQWHKWYLVLF-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-benzyl-N-[1-phenyl-4-(1,3-thiazol-5-ylmethylcarbamoyloxy)butan-2-yl]carbamate?

The IUPAC name of 1,3-thiazol-5-ylmethyl N-benzyl-N-[1-phenyl-4-(1,3-thiazol-5-ylmethylcarbamoyloxy)butan-2-yl]carbamate (CID 66832489) is 1,3-thiazol-5-ylmethyl N-benzyl-N-[1-phenyl-4-(1,3-thiazol-5-ylmethylcarbamoyloxy)butan-2-yl]carbamate.

What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-benzyl-N-[1-phenyl-4-(1,3-thiazol-5-ylmethylcarbamoyloxy)butan-2-yl]carbamate?

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-benzyl-N-[1-phenyl-4-(1,3-thiazol-5-ylmethylcarbamoyloxy)butan-2-yl]carbamate is O=C(NCc1cncs1)OCCC(Cc1ccccc1)N(Cc1ccccc1)C(=O)OCc1cncs1.

What is the InChIKey of 1,3-thiazol-5-ylmethyl N-benzyl-N-[1-phenyl-4-(1,3-thiazol-5-ylmethylcarbamoyloxy)butan-2-yl]carbamate?

The InChIKey is PDKKQWHKWYLVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4S2/c32-26(30-16-24-14-28-19-36-24)34-12-11-23(13-21-7-3-1-4-8-21)31(17-22-9-5-2-6-10-22)27(33)35-18-25-15-29-20-37-25/h1-10,14-15,19-20,23H,11-13,16-18H2,(H,30,32).

What are the key properties of 1,3-thiazol-5-ylmethyl N-benzyl-N-[1-phenyl-4-(1,3-thiazol-5-ylmethylcarbamoyloxy)butan-2-yl]carbamate?

1,3-thiazol-5-ylmethyl N-benzyl-N-[1-phenyl-4-(1,3-thiazol-5-ylmethylcarbamoyloxy)butan-2-yl]carbamate has a molecular weight of 536.68 g/mol, XLogP of 5.67, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-5-ylmethyl N-benzyl-N-[1-phenyl-4-(1,3-thiazol-5-ylmethylcarbamoyloxy)butan-2-yl]carbamate is sourced from PubChem (CID 66832489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).