cis-(2R,5S)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide

C25H29FN4O3S2 — CID 166839714

About cis-(2R,5S)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide

cis-(2R,5S)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide (PubChem CID 166839714) has the molecular formula C25H29FN4O3S2 and a molecular weight of 516.66 g/mol. Its IUPAC name is cis-(2R,5S)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(2R,5S)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide
• PubChem CID: 166839714
• Molecular Formula: C25H29FN4O3S2
• Molecular Weight: 516.66 g/mol
• Exact Mass: 516.17
• IUPAC Name: cis-(2R,5S)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide
• SMILES: Cc1nc([C@@H]2CC[C@H](F)CC2C(=O)NC2(C#N)CC2)c(-c2ccc(N3CCS(=O)(=O)CC3)cc2)s1
• InChI: InChI=1S/C25H29FN4O3S2/c1-16-28-22(20-7-4-18(26)14-21(20)24(31)29-25(15-27)8-9-25)23(34-16)17-2-5-19(6-3-17)30-10-12-35(32,33)13-11-30/h2-3,5-6,18,20-21H,4,7-14H2,1H3,(H,29,31)/t18-,20+,21?/m0/s1
• InChIKey: IMZKOYVPHQDZQV-PALXJHBUSA-N
• XLogP: 3.75
• TPSA: 103.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.66
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of cis-(2R,5S)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide?

The IUPAC name of cis-(2R,5S)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide (CID 166839714) is cis-(2R,5S)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide.

What is the SMILES notation for cis-(2R,5S)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide?

The canonical SMILES for cis-(2R,5S)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide is Cc1nc([C@@H]2CC[C@H](F)CC2C(=O)NC2(C#N)CC2)c(-c2ccc(N3CCS(=O)(=O)CC3)cc2)s1.

What is the InChIKey of cis-(2R,5S)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide?

The InChIKey is IMZKOYVPHQDZQV-PALXJHBUSA-N. The full InChI is InChI=1S/C25H29FN4O3S2/c1-16-28-22(20-7-4-18(26)14-21(20)24(31)29-25(15-27)8-9-25)23(34-16)17-2-5-19(6-3-17)30-10-12-35(32,33)13-11-30/h2-3,5-6,18,20-21H,4,7-14H2,1H3,(H,29,31)/t18-,20+,21?/m0/s1.

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

cis-(2R,5S)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide has a molecular weight of 516.66 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(2R,5S)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide is sourced from PubChem (CID 166839714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).