N-[2-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide

C21H23N5O3S — CID 29028621

About N-[2-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide

N-[2-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 29028621) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-[2-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 29028621
• Molecular Formula: C21H23N5O3S
• Molecular Weight: 425.51 g/mol
• Exact Mass: 425.15
• IUPAC Name: N-[2-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
• SMILES: Cc1ncc(CN2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)s1
• InChI: InChI=1S/C21H23N5O3S/c1-14-22-11-17(30-14)12-25-8-5-16(6-9-25)26-20(4-7-23-26)24-21(27)15-2-3-18-19(10-15)29-13-28-18/h2-4,7,10-11,16H,5-6,8-9,12-13H2,1H3,(H,24,27)
• InChIKey: CPAPAOHOHMZNND-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.51
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[2-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide (CID 29028621) is N-[2-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[2-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[2-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide is Cc1ncc(CN2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)s1.

What is the InChIKey of N-[2-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is CPAPAOHOHMZNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-14-22-11-17(30-14)12-25-8-5-16(6-9-25)26-20(4-7-23-26)24-21(27)15-2-3-18-19(10-15)29-13-28-18/h2-4,7,10-11,16H,5-6,8-9,12-13H2,1H3,(H,24,27).

What are the key properties of N-[2-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?

N-[2-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 425.51 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 29028621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).