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

C29H31N5O3S2 — CID 158951275

About 1-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-pyrimidin-2-yl-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-pyrimidin-2-yl-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile (PubChem CID 158951275) has the molecular formula C29H31N5O3S2 and a molecular weight of 561.73 g/mol. Its IUPAC name is 1-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-pyrimidin-2-yl-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-pyrimidin-2-yl-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile
• PubChem CID: 158951275
• Molecular Formula: C29H31N5O3S2
• Molecular Weight: 561.73 g/mol
• Exact Mass: 561.19
• IUPAC Name: 1-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-pyrimidin-2-yl-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile
• SMILES: N#CC1(CC(=O)[C@@H]2CCCC[C@H]2c2nc(-c3ncccn3)sc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
• InChI: InChI=1S/C29H31N5O3S2/c30-19-29(10-11-29)18-24(35)22-4-1-2-5-23(22)25-26(38-28(33-25)27-31-12-3-13-32-27)20-6-8-21(9-7-20)34-14-16-39(36,37)17-15-34/h3,6-9,12-13,22-23H,1-2,4-5,10-11,14-18H2/t22-,23-/m1/s1
• InChIKey: JLLMQWLBNAIINR-DHIUTWEWSA-N
• XLogP: 5.04
• TPSA: 116.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.73
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-pyrimidin-2-yl-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-pyrimidin-2-yl-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile (CID 158951275) is 1-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-pyrimidin-2-yl-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-pyrimidin-2-yl-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-pyrimidin-2-yl-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile is N#CC1(CC(=O)[C@@H]2CCCC[C@H]2c2nc(-c3ncccn3)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-pyrimidin-2-yl-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile?

The InChIKey is JLLMQWLBNAIINR-DHIUTWEWSA-N. The full InChI is InChI=1S/C29H31N5O3S2/c30-19-29(10-11-29)18-24(35)22-4-1-2-5-23(22)25-26(38-28(33-25)27-31-12-3-13-32-27)20-6-8-21(9-7-20)34-14-16-39(36,37)17-15-34/h3,6-9,12-13,22-23H,1-2,4-5,10-11,14-18H2/t22-,23-/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-pyrimidin-2-yl-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-pyrimidin-2-yl-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile has a molecular weight of 561.73 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 9 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-pyrimidin-2-yl-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 158951275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).