N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(2-methoxyphenyl)pyrazol-3-yl]cyclohexane-1-carboxamide

C31H35N5O4S — CID 123993478

About N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(2-methoxyphenyl)pyrazol-3-yl]cyclohexane-1-carboxamide

N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(2-methoxyphenyl)pyrazol-3-yl]cyclohexane-1-carboxamide (PubChem CID 123993478) has the molecular formula C31H35N5O4S and a molecular weight of 573.72 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(2-methoxyphenyl)pyrazol-3-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(2-methoxyphenyl)pyrazol-3-yl]cyclohexane-1-carboxamide
• PubChem CID: 123993478
• Molecular Formula: C31H35N5O4S
• Molecular Weight: 573.72 g/mol
• Exact Mass: 573.24
• IUPAC Name: N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(2-methoxyphenyl)pyrazol-3-yl]cyclohexane-1-carboxamide
• SMILES: COc1ccccc1-n1cc(-c2ccc(N3CCS(=O)(=O)CC3)cc2)c(C2CCCCC2C(=O)NC2(C#N)CC2)n1
• InChI: InChI=1S/C31H35N5O4S/c1-40-28-9-5-4-8-27(28)36-20-26(22-10-12-23(13-11-22)35-16-18-41(38,39)19-17-35)29(34-36)24-6-2-3-7-25(24)30(37)33-31(21-32)14-15-31/h4-5,8-13,20,24-25H,2-3,6-7,14-19H2,1H3,(H,33,37)
• InChIKey: CINRQDLGJMDXFG-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 117.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.72
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(2-methoxyphenyl)pyrazol-3-yl]cyclohexane-1-carboxamide?

The IUPAC name of N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(2-methoxyphenyl)pyrazol-3-yl]cyclohexane-1-carboxamide (CID 123993478) is N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(2-methoxyphenyl)pyrazol-3-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(2-methoxyphenyl)pyrazol-3-yl]cyclohexane-1-carboxamide?

The canonical SMILES for N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(2-methoxyphenyl)pyrazol-3-yl]cyclohexane-1-carboxamide is COc1ccccc1-n1cc(-c2ccc(N3CCS(=O)(=O)CC3)cc2)c(C2CCCCC2C(=O)NC2(C#N)CC2)n1.

What is the InChIKey of N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(2-methoxyphenyl)pyrazol-3-yl]cyclohexane-1-carboxamide?

The InChIKey is CINRQDLGJMDXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O4S/c1-40-28-9-5-4-8-27(28)36-20-26(22-10-12-23(13-11-22)35-16-18-41(38,39)19-17-35)29(34-36)24-6-2-3-7-25(24)30(37)33-31(21-32)14-15-31/h4-5,8-13,20,24-25H,2-3,6-7,14-19H2,1H3,(H,33,37).

What are the key properties of N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(2-methoxyphenyl)pyrazol-3-yl]cyclohexane-1-carboxamide?

N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(2-methoxyphenyl)pyrazol-3-yl]cyclohexane-1-carboxamide has a molecular weight of 573.72 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(2-methoxyphenyl)pyrazol-3-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 123993478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).