1-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(1-phenylcyclopropyl)-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile

C34H37N3O3S2 — CID 159884000

About 1-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(1-phenylcyclopropyl)-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile

1-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(1-phenylcyclopropyl)-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile (PubChem CID 159884000) has the molecular formula C34H37N3O3S2 and a molecular weight of 599.82 g/mol. Its IUPAC name is 1-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(1-phenylcyclopropyl)-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(1-phenylcyclopropyl)-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile
• PubChem CID: 159884000
• Molecular Formula: C34H37N3O3S2
• Molecular Weight: 599.82 g/mol
• Exact Mass: 599.23
• IUPAC Name: 1-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(1-phenylcyclopropyl)-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile
• SMILES: N#CC1(CC(=O)[C@@H]2CCCC[C@H]2c2nc(C3(c4ccccc4)CC3)sc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
• InChI: InChI=1S/C34H37N3O3S2/c35-23-33(14-15-33)22-29(38)27-8-4-5-9-28(27)30-31(41-32(36-30)34(16-17-34)25-6-2-1-3-7-25)24-10-12-26(13-11-24)37-18-20-42(39,40)21-19-37/h1-3,6-7,10-13,27-28H,4-5,8-9,14-22H2/t27-,28-/m1/s1
• InChIKey: NTWYUYDLPHDWMB-VSGBNLITSA-N
• XLogP: 6.66
• TPSA: 91.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.82
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(1-phenylcyclopropyl)-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(1-phenylcyclopropyl)-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile (CID 159884000) is 1-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(1-phenylcyclopropyl)-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(1-phenylcyclopropyl)-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(1-phenylcyclopropyl)-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile is N#CC1(CC(=O)[C@@H]2CCCC[C@H]2c2nc(C3(c4ccccc4)CC3)sc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1.

What is the InChIKey of 1-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(1-phenylcyclopropyl)-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile?

The InChIKey is NTWYUYDLPHDWMB-VSGBNLITSA-N. The full InChI is InChI=1S/C34H37N3O3S2/c35-23-33(14-15-33)22-29(38)27-8-4-5-9-28(27)30-31(41-32(36-30)34(16-17-34)25-6-2-1-3-7-25)24-10-12-26(13-11-24)37-18-20-42(39,40)21-19-37/h1-3,6-7,10-13,27-28H,4-5,8-9,14-22H2/t27-,28-/m1/s1.

What are the key properties of 1-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(1-phenylcyclopropyl)-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile?

1-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(1-phenylcyclopropyl)-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile has a molecular weight of 599.82 g/mol, XLogP of 6.66, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(1-phenylcyclopropyl)-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 159884000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).