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

C26H30N6O3S — CID 129052234

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

tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-(1-pyridin-2-ylethylcarbamoyl)-1,3-thiazol-2-yl]ethyl]carbamate (PubChem CID 129052234) has the molecular formula C26H30N6O3S and a molecular weight of 506.63 g/mol. Its IUPAC name is tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-(1-pyridin-2-ylethylcarbamoyl)-1,3-thiazol-2-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-(1-pyridin-2-ylethylcarbamoyl)-1,3-thiazol-2-yl]ethyl]carbamate
• PubChem CID: 129052234
• Molecular Formula: C26H30N6O3S
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.21
• IUPAC Name: tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-(1-pyridin-2-ylethylcarbamoyl)-1,3-thiazol-2-yl]ethyl]carbamate
• SMILES: CC(NC(=O)c1csc(CCN(Cc2nc3ccccc3[nH]2)C(=O)OC(C)(C)C)n1)c1ccccn1
• InChI: InChI=1S/C26H30N6O3S/c1-17(18-9-7-8-13-27-18)28-24(33)21-16-36-23(31-21)12-14-32(25(34)35-26(2,3)4)15-22-29-19-10-5-6-11-20(19)30-22/h5-11,13,16-17H,12,14-15H2,1-4H3,(H,28,33)(H,29,30)
• InChIKey: KMQIGOBCKLVJPL-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 113.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-(1-pyridin-2-ylethylcarbamoyl)-1,3-thiazol-2-yl]ethyl]carbamate (CID 129052234) is tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-(1-pyridin-2-ylethylcarbamoyl)-1,3-thiazol-2-yl]ethyl]carbamate.

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

The canonical SMILES for tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-(1-pyridin-2-ylethylcarbamoyl)-1,3-thiazol-2-yl]ethyl]carbamate is CC(NC(=O)c1csc(CCN(Cc2nc3ccccc3[nH]2)C(=O)OC(C)(C)C)n1)c1ccccn1.

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

The InChIKey is KMQIGOBCKLVJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3S/c1-17(18-9-7-8-13-27-18)28-24(33)21-16-36-23(31-21)12-14-32(25(34)35-26(2,3)4)15-22-29-19-10-5-6-11-20(19)30-22/h5-11,13,16-17H,12,14-15H2,1-4H3,(H,28,33)(H,29,30).

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

tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-(1-pyridin-2-ylethylcarbamoyl)-1,3-thiazol-2-yl]ethyl]carbamate has a molecular weight of 506.63 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-(1-pyridin-2-ylethylcarbamoyl)-1,3-thiazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 129052234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).