tert-butyl (3R)-3-[[5-chloro-4-[1-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate

C27H29ClN6O3S — CID 90413275

About tert-butyl (3R)-3-[[5-chloro-4-[1-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[[5-chloro-4-[1-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 90413275) has the molecular formula C27H29ClN6O3S and a molecular weight of 553.09 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[5-chloro-4-[1-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[5-chloro-4-[1-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
• PubChem CID: 90413275
• Molecular Formula: C27H29ClN6O3S
• Molecular Weight: 553.09 g/mol
• Exact Mass: 552.17
• IUPAC Name: tert-butyl (3R)-3-[[5-chloro-4-[1-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)Nc2cc(-c3ccc4c(c3)ncn4Cc3cscn3)c(Cl)cn2)C1
• InChI: InChI=1S/C27H29ClN6O3S/c1-27(2,3)37-26(36)33-8-4-5-18(12-33)25(35)32-24-10-20(21(28)11-29-24)17-6-7-23-22(9-17)30-15-34(23)13-19-14-38-16-31-19/h6-7,9-11,14-16,18H,4-5,8,12-13H2,1-3H3,(H,29,32,35)/t18-/m1/s1
• InChIKey: HDGHYIVCZMKTRK-GOSISDBHSA-N
• XLogP: 5.84
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.09
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[5-chloro-4-[1-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[5-chloro-4-[1-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate (CID 90413275) is tert-butyl (3R)-3-[[5-chloro-4-[1-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[5-chloro-4-[1-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[5-chloro-4-[1-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)Nc2cc(-c3ccc4c(c3)ncn4Cc3cscn3)c(Cl)cn2)C1.

What is the InChIKey of tert-butyl (3R)-3-[[5-chloro-4-[1-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?

The InChIKey is HDGHYIVCZMKTRK-GOSISDBHSA-N. The full InChI is InChI=1S/C27H29ClN6O3S/c1-27(2,3)37-26(36)33-8-4-5-18(12-33)25(35)32-24-10-20(21(28)11-29-24)17-6-7-23-22(9-17)30-15-34(23)13-19-14-38-16-31-19/h6-7,9-11,14-16,18H,4-5,8,12-13H2,1-3H3,(H,29,32,35)/t18-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[5-chloro-4-[1-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?

tert-butyl (3R)-3-[[5-chloro-4-[1-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 553.09 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[5-chloro-4-[1-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 90413275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).