N-[(S)-[(3R)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]-(1,3-thiazol-2-yl)methyl]benzamide

C24H31N5OS — CID 95802225

About N-[(S)-[(3R)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]-(1,3-thiazol-2-yl)methyl]benzamide

N-[(S)-[(3R)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]-(1,3-thiazol-2-yl)methyl]benzamide (PubChem CID 95802225) has the molecular formula C24H31N5OS and a molecular weight of 437.61 g/mol. Its IUPAC name is N-[(S)-[(3R)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]-(1,3-thiazol-2-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[(S)-[(3R)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]-(1,3-thiazol-2-yl)methyl]benzamide
• PubChem CID: 95802225
• Molecular Formula: C24H31N5OS
• Molecular Weight: 437.61 g/mol
• Exact Mass: 437.22
• IUPAC Name: N-[(S)-[(3R)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]-(1,3-thiazol-2-yl)methyl]benzamide
• SMILES: CC(C)(C)c1[nH]ncc1CN1CCC[C@@H]([C@H](NC(=O)c2ccccc2)c2nccs2)C1
• InChI: InChI=1S/C24H31N5OS/c1-24(2,3)21-19(14-26-28-21)16-29-12-7-10-18(15-29)20(23-25-11-13-31-23)27-22(30)17-8-5-4-6-9-17/h4-6,8-9,11,13-14,18,20H,7,10,12,15-16H2,1-3H3,(H,26,28)(H,27,30)/t18-,20+/m1/s1
• InChIKey: DCRAEIHXTNGAGT-QUCCMNQESA-N
• XLogP: 4.55
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.61
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[(3R)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]-(1,3-thiazol-2-yl)methyl]benzamide?

The IUPAC name of N-[(S)-[(3R)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]-(1,3-thiazol-2-yl)methyl]benzamide (CID 95802225) is N-[(S)-[(3R)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]-(1,3-thiazol-2-yl)methyl]benzamide.

What is the SMILES notation for N-[(S)-[(3R)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]-(1,3-thiazol-2-yl)methyl]benzamide?

The canonical SMILES for N-[(S)-[(3R)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]-(1,3-thiazol-2-yl)methyl]benzamide is CC(C)(C)c1[nH]ncc1CN1CCC[C@@H]([C@H](NC(=O)c2ccccc2)c2nccs2)C1.

What is the InChIKey of N-[(S)-[(3R)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]-(1,3-thiazol-2-yl)methyl]benzamide?

The InChIKey is DCRAEIHXTNGAGT-QUCCMNQESA-N. The full InChI is InChI=1S/C24H31N5OS/c1-24(2,3)21-19(14-26-28-21)16-29-12-7-10-18(15-29)20(23-25-11-13-31-23)27-22(30)17-8-5-4-6-9-17/h4-6,8-9,11,13-14,18,20H,7,10,12,15-16H2,1-3H3,(H,26,28)(H,27,30)/t18-,20+/m1/s1.

What are the key properties of N-[(S)-[(3R)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]-(1,3-thiazol-2-yl)methyl]benzamide?

N-[(S)-[(3R)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]-(1,3-thiazol-2-yl)methyl]benzamide has a molecular weight of 437.61 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-[(3R)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]-(1,3-thiazol-2-yl)methyl]benzamide is sourced from PubChem (CID 95802225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).