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

C31H37N7O6S — CID 59635453

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]piperazine-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]piperazine-1-carboxylate (PubChem CID 59635453) has the molecular formula C31H37N7O6S and a molecular weight of 635.75 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]piperazine-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]piperazine-1-carboxylate
• PubChem CID: 59635453
• Molecular Formula: C31H37N7O6S
• Molecular Weight: 635.75 g/mol
• Exact Mass: 635.25
• 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]piperazine-1-carboxylate
• SMILES: Cn1c(=O)n(-c2csc(C(=O)Nc3cnccc3N3CCN(C(=O)OC(C)(C)C)CC3)n2)c2cccc(OCC3CCCO3)c21
• InChI: InChI=1S/C31H37N7O6S/c1-31(2,3)44-30(41)37-14-12-36(13-15-37)22-10-11-32-17-21(22)33-27(39)28-34-25(19-45-28)38-23-8-5-9-24(26(23)35(4)29(38)40)43-18-20-7-6-16-42-20/h5,8-11,17,19-20H,6-7,12-16,18H2,1-4H3,(H,33,39)
• InChIKey: ILISKFJQYVEZCE-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 133.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.75
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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]piperazine-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]piperazine-1-carboxylate (CID 59635453) 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]piperazine-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]piperazine-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]piperazine-1-carboxylate is Cn1c(=O)n(-c2csc(C(=O)Nc3cnccc3N3CCN(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]piperazine-1-carboxylate?

The InChIKey is ILISKFJQYVEZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O6S/c1-31(2,3)44-30(41)37-14-12-36(13-15-37)22-10-11-32-17-21(22)33-27(39)28-34-25(19-45-28)38-23-8-5-9-24(26(23)35(4)29(38)40)43-18-20-7-6-16-42-20/h5,8-11,17,19-20H,6-7,12-16,18H2,1-4H3,(H,33,39).

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]piperazine-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]piperazine-1-carboxylate has a molecular weight of 635.75 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 12 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]piperazine-1-carboxylate is sourced from PubChem (CID 59635453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).