trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(4-fluorophenyl)-5-[2-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide

C30H32FN5O2S2 — CID 122483149

About trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(4-fluorophenyl)-5-[2-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(4-fluorophenyl)-5-[2-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide (PubChem CID 122483149) has the molecular formula C30H32FN5O2S2 and a molecular weight of 577.75 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(4-fluorophenyl)-5-[2-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(4-fluorophenyl)-5-[2-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
• PubChem CID: 122483149
• Molecular Formula: C30H32FN5O2S2
• Molecular Weight: 577.75 g/mol
• Exact Mass: 577.20
• IUPAC Name: trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(4-fluorophenyl)-5-[2-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
• SMILES: [H]N=S1(=O)CCN(c2ccccc2-c2sc(-c3ccc(F)cc3)nc2[C@@H]2CCCC[C@H]2C(=O)NC2(C#N)CC2)CC1
• InChI: InChI=1S/C30H32FN5O2S2/c31-21-11-9-20(10-12-21)29-34-26(22-5-1-2-6-23(22)28(37)35-30(19-32)13-14-30)27(39-29)24-7-3-4-8-25(24)36-15-17-40(33,38)18-16-36/h3-4,7-12,22-23,33H,1-2,5-6,13-18H2,(H,35,37)/t22-,23-/m1/s1
• InChIKey: FPSVEODJXCPRHN-DHIUTWEWSA-N
• XLogP: 5.93
• TPSA: 109.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.75
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(4-fluorophenyl)-5-[2-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?

The IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(4-fluorophenyl)-5-[2-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide (CID 122483149) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(4-fluorophenyl)-5-[2-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(4-fluorophenyl)-5-[2-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?

The canonical SMILES for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(4-fluorophenyl)-5-[2-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide is [H]N=S1(=O)CCN(c2ccccc2-c2sc(-c3ccc(F)cc3)nc2[C@@H]2CCCC[C@H]2C(=O)NC2(C#N)CC2)CC1.

What is the InChIKey of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(4-fluorophenyl)-5-[2-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?

The InChIKey is FPSVEODJXCPRHN-DHIUTWEWSA-N. The full InChI is InChI=1S/C30H32FN5O2S2/c31-21-11-9-20(10-12-21)29-34-26(22-5-1-2-6-23(22)28(37)35-30(19-32)13-14-30)27(39-29)24-7-3-4-8-25(24)36-15-17-40(33,38)18-16-36/h3-4,7-12,22-23,33H,1-2,5-6,13-18H2,(H,35,37)/t22-,23-/m1/s1.

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

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(4-fluorophenyl)-5-[2-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide has a molecular weight of 577.75 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(4-fluorophenyl)-5-[2-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 122483149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).