tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[benzyl(methyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate

C27H31N5O3S — CID 129052215

About tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[benzyl(methyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate

tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[benzyl(methyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate (PubChem CID 129052215) has the molecular formula C27H31N5O3S and a molecular weight of 505.64 g/mol. Its IUPAC name is tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[benzyl(methyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[benzyl(methyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate
• PubChem CID: 129052215
• Molecular Formula: C27H31N5O3S
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.21
• IUPAC Name: tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[benzyl(methyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate
• SMILES: CN(Cc1ccccc1)C(=O)c1csc(CCN(Cc2nc3ccccc3[nH]2)C(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C27H31N5O3S/c1-27(2,3)35-26(34)32(17-23-28-20-12-8-9-13-21(20)29-23)15-14-24-30-22(18-36-24)25(33)31(4)16-19-10-6-5-7-11-19/h5-13,18H,14-17H2,1-4H3,(H,28,29)
• InChIKey: POQMUEHFWQBGFN-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[benzyl(methyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[benzyl(methyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate (CID 129052215) is tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[benzyl(methyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[benzyl(methyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[benzyl(methyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate is CN(Cc1ccccc1)C(=O)c1csc(CCN(Cc2nc3ccccc3[nH]2)C(=O)OC(C)(C)C)n1.

What is the InChIKey of tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[benzyl(methyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate?

The InChIKey is POQMUEHFWQBGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3S/c1-27(2,3)35-26(34)32(17-23-28-20-12-8-9-13-21(20)29-23)15-14-24-30-22(18-36-24)25(33)31(4)16-19-10-6-5-7-11-19/h5-13,18H,14-17H2,1-4H3,(H,28,29).

What are the key properties of tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[benzyl(methyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate?

tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[benzyl(methyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate has a molecular weight of 505.64 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[benzyl(methyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 129052215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).