tert-butyl N-[3-(1H-benzimidazol-2-yl)propyl]-N-[2-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate

C27H31FN6O3S — CID 129052609

About tert-butyl N-[3-(1H-benzimidazol-2-yl)propyl]-N-[2-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate

tert-butyl N-[3-(1H-benzimidazol-2-yl)propyl]-N-[2-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate (PubChem CID 129052609) has the molecular formula C27H31FN6O3S and a molecular weight of 538.65 g/mol. Its IUPAC name is tert-butyl N-[3-(1H-benzimidazol-2-yl)propyl]-N-[2-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-(1H-benzimidazol-2-yl)propyl]-N-[2-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate
• PubChem CID: 129052609
• Molecular Formula: C27H31FN6O3S
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.22
• IUPAC Name: tert-butyl N-[3-(1H-benzimidazol-2-yl)propyl]-N-[2-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(CCCc1nc2ccccc2[nH]1)CCc1nc(C(=O)NCc2ncccc2F)cs1
• InChI: InChI=1S/C27H31FN6O3S/c1-27(2,3)37-26(36)34(14-7-11-23-31-19-9-4-5-10-20(19)32-23)15-12-24-33-22(17-38-24)25(35)30-16-21-18(28)8-6-13-29-21/h4-6,8-10,13,17H,7,11-12,14-16H2,1-3H3,(H,30,35)(H,31,32)
• InChIKey: GKYFNZQINFVRFE-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 113.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(1H-benzimidazol-2-yl)propyl]-N-[2-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[3-(1H-benzimidazol-2-yl)propyl]-N-[2-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate (CID 129052609) is tert-butyl N-[3-(1H-benzimidazol-2-yl)propyl]-N-[2-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-(1H-benzimidazol-2-yl)propyl]-N-[2-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[3-(1H-benzimidazol-2-yl)propyl]-N-[2-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate is CC(C)(C)OC(=O)N(CCCc1nc2ccccc2[nH]1)CCc1nc(C(=O)NCc2ncccc2F)cs1.

What is the InChIKey of tert-butyl N-[3-(1H-benzimidazol-2-yl)propyl]-N-[2-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate?

The InChIKey is GKYFNZQINFVRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O3S/c1-27(2,3)37-26(36)34(14-7-11-23-31-19-9-4-5-10-20(19)32-23)15-12-24-33-22(17-38-24)25(35)30-16-21-18(28)8-6-13-29-21/h4-6,8-10,13,17H,7,11-12,14-16H2,1-3H3,(H,30,35)(H,31,32).

What are the key properties of tert-butyl N-[3-(1H-benzimidazol-2-yl)propyl]-N-[2-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate?

tert-butyl N-[3-(1H-benzimidazol-2-yl)propyl]-N-[2-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate has a molecular weight of 538.65 g/mol, XLogP of 4.90, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-(1H-benzimidazol-2-yl)propyl]-N-[2-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 129052609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).