tert-butyl 2-[2-[[3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetate

C31H31N5O3S — CID 158656086

About tert-butyl 2-[2-[[3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetate

tert-butyl 2-[2-[[3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetate (PubChem CID 158656086) has the molecular formula C31H31N5O3S and a molecular weight of 553.69 g/mol. Its IUPAC name is tert-butyl 2-[2-[[3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[[3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetate
• PubChem CID: 158656086
• Molecular Formula: C31H31N5O3S
• Molecular Weight: 553.69 g/mol
• Exact Mass: 553.21
• IUPAC Name: tert-butyl 2-[2-[[3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetate
• SMILES: CC(C)(C)OC(=O)CC1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)cn4)c3)sc2C1
• InChI: InChI=1S/C31H31N5O3S/c1-31(2,3)39-28(37)15-21-9-12-26-27(14-21)40-30(34-26)35-29(38)24-6-4-5-22(13-24)18-36-19-25(17-33-36)23-10-7-20(16-32)8-11-23/h4-8,10-11,13,17,19,21H,9,12,14-15,18H2,1-3H3,(H,34,35,38)
• InChIKey: KMURRYPMBPQHJX-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 109.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.69
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetate?

The IUPAC name of tert-butyl 2-[2-[[3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetate (CID 158656086) is tert-butyl 2-[2-[[3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetate.

What is the SMILES notation for tert-butyl 2-[2-[[3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetate?

The canonical SMILES for tert-butyl 2-[2-[[3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetate is CC(C)(C)OC(=O)CC1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)cn4)c3)sc2C1.

What is the InChIKey of tert-butyl 2-[2-[[3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetate?

The InChIKey is KMURRYPMBPQHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O3S/c1-31(2,3)39-28(37)15-21-9-12-26-27(14-21)40-30(34-26)35-29(38)24-6-4-5-22(13-24)18-36-19-25(17-33-36)23-10-7-20(16-32)8-11-23/h4-8,10-11,13,17,19,21H,9,12,14-15,18H2,1-3H3,(H,34,35,38).

What are the key properties of tert-butyl 2-[2-[[3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetate?

tert-butyl 2-[2-[[3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetate has a molecular weight of 553.69 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[[3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetate is sourced from PubChem (CID 158656086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).