1-[2-[(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-pyrazol-1-ylphenyl)pyrazol-3-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile

C34H36N6O3S — CID 160982066

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

1-[2-[(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-pyrazol-1-ylphenyl)pyrazol-3-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile (PubChem CID 160982066) has the molecular formula C34H36N6O3S and a molecular weight of 608.77 g/mol. Its IUPAC name is 1-[2-[(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-pyrazol-1-ylphenyl)pyrazol-3-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[2-[(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-pyrazol-1-ylphenyl)pyrazol-3-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile
• PubChem CID: 160982066
• Molecular Formula: C34H36N6O3S
• Molecular Weight: 608.77 g/mol
• Exact Mass: 608.26
• IUPAC Name: 1-[2-[(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-pyrazol-1-ylphenyl)pyrazol-3-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile
• SMILES: N#CC1(CC(=O)[C@@H]2CCCC[C@H]2c2nn(-c3ccc(-n4cccn4)cc3)cc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
• InChI: InChI=1S/C34H36N6O3S/c35-24-34(14-15-34)22-32(41)29-4-1-2-5-30(29)33-31(25-6-8-26(9-7-25)38-18-20-44(42,43)21-19-38)23-40(37-33)28-12-10-27(11-13-28)39-17-3-16-36-39/h3,6-13,16-17,23,29-30H,1-2,4-5,14-15,18-22H2/t29-,30-/m1/s1
• InChIKey: SZQLAISQIMFUIL-LOYHVIPDSA-N
• XLogP: 5.50
• TPSA: 113.88 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.77
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-pyrazol-1-ylphenyl)pyrazol-3-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile (CID 160982066) is 1-[2-[(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-pyrazol-1-ylphenyl)pyrazol-3-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile.

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

The canonical SMILES for 1-[2-[(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-pyrazol-1-ylphenyl)pyrazol-3-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile is N#CC1(CC(=O)[C@@H]2CCCC[C@H]2c2nn(-c3ccc(-n4cccn4)cc3)cc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1.

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

The InChIKey is SZQLAISQIMFUIL-LOYHVIPDSA-N. The full InChI is InChI=1S/C34H36N6O3S/c35-24-34(14-15-34)22-32(41)29-4-1-2-5-30(29)33-31(25-6-8-26(9-7-25)38-18-20-44(42,43)21-19-38)23-40(37-33)28-12-10-27(11-13-28)39-17-3-16-36-39/h3,6-13,16-17,23,29-30H,1-2,4-5,14-15,18-22H2/t29-,30-/m1/s1.

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

1-[2-[(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-pyrazol-1-ylphenyl)pyrazol-3-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile has a molecular weight of 608.77 g/mol, XLogP of 5.50, 8 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-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-pyrazol-1-ylphenyl)pyrazol-3-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 160982066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).