tert-butyl 4-[3-[[4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperidine-1-carboxylate

C32H38N6O6S — CID 59635465

About tert-butyl 4-[3-[[4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperidine-1-carboxylate

tert-butyl 4-[3-[[4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperidine-1-carboxylate (PubChem CID 59635465) has the molecular formula C32H38N6O6S and a molecular weight of 634.76 g/mol. Its IUPAC name is tert-butyl 4-[3-[[4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperidine-1-carboxylate
• PubChem CID: 59635465
• Molecular Formula: C32H38N6O6S
• Molecular Weight: 634.76 g/mol
• Exact Mass: 634.26
• IUPAC Name: tert-butyl 4-[3-[[4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperidine-1-carboxylate
• SMILES: Cn1c(=O)n(-c2csc(C(=O)Nc3cnccc3C3CCN(C(=O)OC(C)(C)C)CC3)n2)c2cccc(OCC3CCCO3)c21
• InChI: InChI=1S/C32H38N6O6S/c1-32(2,3)44-31(41)37-14-11-20(12-15-37)22-10-13-33-17-23(22)34-28(39)29-35-26(19-45-29)38-24-8-5-9-25(27(24)36(4)30(38)40)43-18-21-7-6-16-42-21/h5,8-10,13,17,19-21H,6-7,11-12,14-16,18H2,1-4H3,(H,34,39)
• InChIKey: TUPJOSBGOITMOT-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 129.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	634.76
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[[4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperidine-1-carboxylate (CID 59635465) is tert-butyl 4-[3-[[4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[[4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[[4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperidine-1-carboxylate is Cn1c(=O)n(-c2csc(C(=O)Nc3cnccc3C3CCN(C(=O)OC(C)(C)C)CC3)n2)c2cccc(OCC3CCCO3)c21.

What is the InChIKey of tert-butyl 4-[3-[[4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperidine-1-carboxylate?

The InChIKey is TUPJOSBGOITMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O6S/c1-32(2,3)44-31(41)37-14-11-20(12-15-37)22-10-13-33-17-23(22)34-28(39)29-35-26(19-45-29)38-24-8-5-9-25(27(24)36(4)30(38)40)43-18-21-7-6-16-42-21/h5,8-10,13,17,19-21H,6-7,11-12,14-16,18H2,1-4H3,(H,34,39).

What are the key properties of tert-butyl 4-[3-[[4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperidine-1-carboxylate?

tert-butyl 4-[3-[[4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperidine-1-carboxylate has a molecular weight of 634.76 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 59635465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).