1-[2-[(1R,2R)-2-[2-(2,4-difluorophenyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-5-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile

C31H32F2N4O3S — CID 159846844

About 1-[2-[(1R,2R)-2-[2-(2,4-difluorophenyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-5-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile

1-[2-[(1R,2R)-2-[2-(2,4-difluorophenyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-5-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile (PubChem CID 159846844) has the molecular formula C31H32F2N4O3S and a molecular weight of 578.69 g/mol. Its IUPAC name is 1-[2-[(1R,2R)-2-[2-(2,4-difluorophenyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-5-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[2-[(1R,2R)-2-[2-(2,4-difluorophenyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-5-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile
• PubChem CID: 159846844
• Molecular Formula: C31H32F2N4O3S
• Molecular Weight: 578.69 g/mol
• Exact Mass: 578.22
• IUPAC Name: 1-[2-[(1R,2R)-2-[2-(2,4-difluorophenyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-5-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile
• SMILES: [H]N=S1(=O)CCN(c2ccc(-c3nc(-c4ccc(F)cc4F)oc3[C@@H]3CCCC[C@H]3C(=O)CC3(C#N)CC3)cc2)CC1
• InChI: InChI=1S/C31H32F2N4O3S/c32-21-7-10-25(26(33)17-21)30-36-28(20-5-8-22(9-6-20)37-13-15-41(35,39)16-14-37)29(40-30)24-4-2-1-3-23(24)27(38)18-31(19-34)11-12-31/h5-10,17,23-24,35H,1-4,11-16,18H2/t23-,24-/m1/s1
• InChIKey: NPKLWVDXKPVGKO-DNQXCXABSA-N
• XLogP: 6.69
• TPSA: 111.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.69
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,2R)-2-[2-(2,4-difluorophenyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-5-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[2-[(1R,2R)-2-[2-(2,4-difluorophenyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-5-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile (CID 159846844) is 1-[2-[(1R,2R)-2-[2-(2,4-difluorophenyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-5-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[2-[(1R,2R)-2-[2-(2,4-difluorophenyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-5-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[2-[(1R,2R)-2-[2-(2,4-difluorophenyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-5-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile is [H]N=S1(=O)CCN(c2ccc(-c3nc(-c4ccc(F)cc4F)oc3[C@@H]3CCCC[C@H]3C(=O)CC3(C#N)CC3)cc2)CC1.

What is the InChIKey of 1-[2-[(1R,2R)-2-[2-(2,4-difluorophenyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-5-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile?

The InChIKey is NPKLWVDXKPVGKO-DNQXCXABSA-N. The full InChI is InChI=1S/C31H32F2N4O3S/c32-21-7-10-25(26(33)17-21)30-36-28(20-5-8-22(9-6-20)37-13-15-41(35,39)16-14-37)29(40-30)24-4-2-1-3-23(24)27(38)18-31(19-34)11-12-31/h5-10,17,23-24,35H,1-4,11-16,18H2/t23-,24-/m1/s1.

What are the key properties of 1-[2-[(1R,2R)-2-[2-(2,4-difluorophenyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-5-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile?

1-[2-[(1R,2R)-2-[2-(2,4-difluorophenyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-5-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile has a molecular weight of 578.69 g/mol, XLogP of 6.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(1R,2R)-2-[2-(2,4-difluorophenyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-5-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 159846844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).