1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide

C25H26ClN5O3S — CID 59001419

About 1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide

1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide (PubChem CID 59001419) has the molecular formula C25H26ClN5O3S and a molecular weight of 512.04 g/mol. Its IUPAC name is 1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide
• PubChem CID: 59001419
• Molecular Formula: C25H26ClN5O3S
• Molecular Weight: 512.04 g/mol
• Exact Mass: 511.14
• IUPAC Name: 1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide
• SMILES: CC(C)(C)n1nc(C(=O)N[C@H](CO)Cc2ccccc2)c2sc(NC(=O)c3cccc(Cl)c3)nc21
• InChI: InChI=1S/C25H26ClN5O3S/c1-25(2,3)31-21-20(35-24(28-21)29-22(33)16-10-7-11-17(26)13-16)19(30-31)23(34)27-18(14-32)12-15-8-5-4-6-9-15/h4-11,13,18,32H,12,14H2,1-3H3,(H,27,34)(H,28,29,33)/t18-/m0/s1
• InChIKey: PQUWQTOYWNMSNI-SFHVURJKSA-N
• XLogP: 4.49
• TPSA: 109.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.04
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide?

The IUPAC name of 1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide (CID 59001419) is 1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide.

What is the SMILES notation for 1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide?

The canonical SMILES for 1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide is CC(C)(C)n1nc(C(=O)N[C@H](CO)Cc2ccccc2)c2sc(NC(=O)c3cccc(Cl)c3)nc21.

What is the InChIKey of 1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide?

The InChIKey is PQUWQTOYWNMSNI-SFHVURJKSA-N. The full InChI is InChI=1S/C25H26ClN5O3S/c1-25(2,3)31-21-20(35-24(28-21)29-22(33)16-10-7-11-17(26)13-16)19(30-31)23(34)27-18(14-32)12-15-8-5-4-6-9-15/h4-11,13,18,32H,12,14H2,1-3H3,(H,27,34)(H,28,29,33)/t18-/m0/s1.

What are the key properties of 1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide?

1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide has a molecular weight of 512.04 g/mol, XLogP of 4.49, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 59001419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).