N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[5-(3-methylbutyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]benzamide

C24H31N5O4 — CID 92770721

About N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[5-(3-methylbutyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]benzamide

N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[5-(3-methylbutyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]benzamide (PubChem CID 92770721) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[5-(3-methylbutyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[5-(3-methylbutyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]benzamide
• PubChem CID: 92770721
• Molecular Formula: C24H31N5O4
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.24
• IUPAC Name: N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[5-(3-methylbutyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]benzamide
• SMILES: Cc1nnc(-c2cc(CCC(C)C)n(-c3cccc(C(=O)NC[C@H]4COC(C)(C)O4)c3)n2)o1
• InChI: InChI=1S/C24H31N5O4/c1-15(2)9-10-19-12-21(23-27-26-16(3)32-23)28-29(19)18-8-6-7-17(11-18)22(30)25-13-20-14-31-24(4,5)33-20/h6-8,11-12,15,20H,9-10,13-14H2,1-5H3,(H,25,30)/t20-/m0/s1
• InChIKey: VUPPQAWFVKHWPV-FQEVSTJZSA-N
• XLogP: 3.70
• TPSA: 104.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[5-(3-methylbutyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]benzamide?

The IUPAC name of N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[5-(3-methylbutyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]benzamide (CID 92770721) is N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[5-(3-methylbutyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]benzamide.

What is the SMILES notation for N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[5-(3-methylbutyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]benzamide?

The canonical SMILES for N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[5-(3-methylbutyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]benzamide is Cc1nnc(-c2cc(CCC(C)C)n(-c3cccc(C(=O)NC[C@H]4COC(C)(C)O4)c3)n2)o1.

What is the InChIKey of N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[5-(3-methylbutyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]benzamide?

The InChIKey is VUPPQAWFVKHWPV-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H31N5O4/c1-15(2)9-10-19-12-21(23-27-26-16(3)32-23)28-29(19)18-8-6-7-17(11-18)22(30)25-13-20-14-31-24(4,5)33-20/h6-8,11-12,15,20H,9-10,13-14H2,1-5H3,(H,25,30)/t20-/m0/s1.

What are the key properties of N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[5-(3-methylbutyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]benzamide?

N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[5-(3-methylbutyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]benzamide has a molecular weight of 453.54 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[5-(3-methylbutyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]benzamide is sourced from PubChem (CID 92770721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).