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

C29H34F3N5O4S2 — CID 123662272

About N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[2-(trifluoromethyl)morpholin-4-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-[2-(trifluoromethyl)morpholin-4-yl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide (PubChem CID 123662272) has the molecular formula C29H34F3N5O4S2 and a molecular weight of 637.75 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[2-(trifluoromethyl)morpholin-4-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-[2-(trifluoromethyl)morpholin-4-yl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
• PubChem CID: 123662272
• Molecular Formula: C29H34F3N5O4S2
• Molecular Weight: 637.75 g/mol
• Exact Mass: 637.20
• IUPAC Name: N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[2-(trifluoromethyl)morpholin-4-yl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
• SMILES: N#CC1(NC(=O)C2CCCCC2c2nc(N3CCOC(C(F)(F)F)C3)sc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
• InChI: InChI=1S/C29H34F3N5O4S2/c30-29(31,32)23-17-37(11-14-41-23)27-34-24(21-3-1-2-4-22(21)26(38)35-28(18-33)9-10-28)25(42-27)19-5-7-20(8-6-19)36-12-15-43(39,40)16-13-36/h5-8,21-23H,1-4,9-17H2,(H,35,38)
• InChIKey: NDXYHMHPASCPQC-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 115.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.75
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[2-(trifluoromethyl)morpholin-4-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-[2-(trifluoromethyl)morpholin-4-yl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide (CID 123662272) is N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[2-(trifluoromethyl)morpholin-4-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-[2-(trifluoromethyl)morpholin-4-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-[2-(trifluoromethyl)morpholin-4-yl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide is N#CC1(NC(=O)C2CCCCC2c2nc(N3CCOC(C(F)(F)F)C3)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-[2-(trifluoromethyl)morpholin-4-yl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?

The InChIKey is NDXYHMHPASCPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N5O4S2/c30-29(31,32)23-17-37(11-14-41-23)27-34-24(21-3-1-2-4-22(21)26(38)35-28(18-33)9-10-28)25(42-27)19-5-7-20(8-6-19)36-12-15-43(39,40)16-13-36/h5-8,21-23H,1-4,9-17H2,(H,35,38).

What are the key properties of N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[2-(trifluoromethyl)morpholin-4-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-[2-(trifluoromethyl)morpholin-4-yl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide has a molecular weight of 637.75 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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-[2-(trifluoromethyl)morpholin-4-yl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 123662272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).