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

C26H27F5N4O3S2 — CID 123938436

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

N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]-5,5-difluorocyclohexane-1-carboxamide (PubChem CID 123938436) has the molecular formula C26H27F5N4O3S2 and a molecular weight of 602.65 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]-5,5-difluorocyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]-5,5-difluorocyclohexane-1-carboxamide
• PubChem CID: 123938436
• Molecular Formula: C26H27F5N4O3S2
• Molecular Weight: 602.65 g/mol
• Exact Mass: 602.14
• IUPAC Name: N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]-5,5-difluorocyclohexane-1-carboxamide
• SMILES: N#CC1(NC(=O)C2CC(F)(F)CCC2c2sc(CC(F)(F)F)nc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
• InChI: InChI=1S/C26H27F5N4O3S2/c27-25(28)6-5-18(19(13-25)23(36)34-24(15-32)7-8-24)22-21(33-20(39-22)14-26(29,30)31)16-1-3-17(4-2-16)35-9-11-40(37,38)12-10-35/h1-4,18-19H,5-14H2,(H,34,36)
• InChIKey: ZHLNBBIXNWIXEW-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 103.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.65
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]-5,5-difluorocyclohexane-1-carboxamide (CID 123938436) is N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]-5,5-difluorocyclohexane-1-carboxamide.

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

The canonical SMILES for N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]-5,5-difluorocyclohexane-1-carboxamide is N#CC1(NC(=O)C2CC(F)(F)CCC2c2sc(CC(F)(F)F)nc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1.

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

The InChIKey is ZHLNBBIXNWIXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F5N4O3S2/c27-25(28)6-5-18(19(13-25)23(36)34-24(15-32)7-8-24)22-21(33-20(39-22)14-26(29,30)31)16-1-3-17(4-2-16)35-9-11-40(37,38)12-10-35/h1-4,18-19H,5-14H2,(H,34,36).

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

N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]-5,5-difluorocyclohexane-1-carboxamide has a molecular weight of 602.65 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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]-2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]-5,5-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 123938436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).