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

C28H34N4O4S2 — CID 140735284

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

N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[(3R)-oxolan-3-yl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide (PubChem CID 140735284) has the molecular formula C28H34N4O4S2 and a molecular weight of 554.74 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[(3R)-oxolan-3-yl]-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-[(3R)-oxolan-3-yl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
• PubChem CID: 140735284
• Molecular Formula: C28H34N4O4S2
• Molecular Weight: 554.74 g/mol
• Exact Mass: 554.20
• IUPAC Name: N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[(3R)-oxolan-3-yl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
• SMILES: N#CC1(NC(=O)C2CCCCC2c2nc([C@@H]3CCOC3)sc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
• InChI: InChI=1S/C28H34N4O4S2/c29-18-28(10-11-28)31-26(33)23-4-2-1-3-22(23)24-25(37-27(30-24)20-9-14-36-17-20)19-5-7-21(8-6-19)32-12-15-38(34,35)16-13-32/h5-8,20,22-23H,1-4,9-17H2,(H,31,33)/t20-,22?,23?/m1/s1
• InChIKey: STPDOERDCASSMN-RDABAPPSSA-N
• XLogP: 3.99
• TPSA: 112.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.74
LogP ≤ 5	3.99
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-[(3R)-oxolan-3-yl]-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-[(3R)-oxolan-3-yl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide (CID 140735284) is N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[(3R)-oxolan-3-yl]-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-[(3R)-oxolan-3-yl]-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-[(3R)-oxolan-3-yl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide is N#CC1(NC(=O)C2CCCCC2c2nc([C@@H]3CCOC3)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-[(3R)-oxolan-3-yl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?

The InChIKey is STPDOERDCASSMN-RDABAPPSSA-N. The full InChI is InChI=1S/C28H34N4O4S2/c29-18-28(10-11-28)31-26(33)23-4-2-1-3-22(23)24-25(37-27(30-24)20-9-14-36-17-20)19-5-7-21(8-6-19)32-12-15-38(34,35)16-13-32/h5-8,20,22-23H,1-4,9-17H2,(H,31,33)/t20-,22?,23?/m1/s1.

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

N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[(3R)-oxolan-3-yl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide has a molecular weight of 554.74 g/mol, XLogP of 3.99, 6 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-[(3R)-oxolan-3-yl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 140735284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).