N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[4-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide

C35H40N4O4S2 — CID 123204545

About N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[4-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide

N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[4-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide (PubChem CID 123204545) has the molecular formula C35H40N4O4S2 and a molecular weight of 644.86 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[4-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[4-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
• PubChem CID: 123204545
• Molecular Formula: C35H40N4O4S2
• Molecular Weight: 644.86 g/mol
• Exact Mass: 644.25
• IUPAC Name: N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[4-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
• SMILES: N#CC1(NC(=O)C2CCCCC2c2nc(-c3ccc(C4CCOCC4)cc3)sc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
• InChI: InChI=1S/C35H40N4O4S2/c36-23-35(15-16-35)38-33(40)30-4-2-1-3-29(30)31-32(26-9-11-28(12-10-26)39-17-21-45(41,42)22-18-39)44-34(37-31)27-7-5-24(6-8-27)25-13-19-43-20-14-25/h5-12,25,29-30H,1-4,13-22H2,(H,38,40)
• InChIKey: JJNILARZKJWHEK-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 112.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.86
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[4-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?

The IUPAC name of N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[4-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide (CID 123204545) is N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[4-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[4-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?

The canonical SMILES for N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[4-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide is N#CC1(NC(=O)C2CCCCC2c2nc(-c3ccc(C4CCOCC4)cc3)sc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1.

What is the InChIKey of N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[4-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?

The InChIKey is JJNILARZKJWHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O4S2/c36-23-35(15-16-35)38-33(40)30-4-2-1-3-29(30)31-32(26-9-11-28(12-10-26)39-17-21-45(41,42)22-18-39)44-34(37-31)27-7-5-24(6-8-27)25-13-19-43-20-14-25/h5-12,25,29-30H,1-4,13-22H2,(H,38,40).

What are the key properties of N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[4-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?

N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[4-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide has a molecular weight of 644.86 g/mol, XLogP of 6.05, 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-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[4-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 123204545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).