trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-[4-(2-hydroxypropan-2-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide

C33H41N5O4S — CID 118309037

About trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-[4-(2-hydroxypropan-2-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-[4-(2-hydroxypropan-2-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide (PubChem CID 118309037) has the molecular formula C33H41N5O4S and a molecular weight of 603.79 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-[4-(2-hydroxypropan-2-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-[4-(2-hydroxypropan-2-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide
• PubChem CID: 118309037
• Molecular Formula: C33H41N5O4S
• Molecular Weight: 603.79 g/mol
• Exact Mass: 603.29
• IUPAC Name: trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-[4-(2-hydroxypropan-2-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide
• SMILES: CC(C)(O)c1ccc(-n2cc(-c3ccc(N4CCS(O)(O)CC4)cc3)c([C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)n2)cc1
• InChI: InChI=1S/C33H41N5O4S/c1-32(2,40)24-9-13-26(14-10-24)38-21-29(23-7-11-25(12-8-23)37-17-19-43(41,42)20-18-37)30(36-38)27-5-3-4-6-28(27)31(39)35-33(22-34)15-16-33/h7-14,21,27-28,40-42H,3-6,15-20H2,1-2H3,(H,35,39)/t27-,28-/m1/s1
• InChIKey: CMXQWIRFACPBRE-VSGBNLITSA-N
• XLogP: 5.78
• TPSA: 134.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.79
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-[4-(2-hydroxypropan-2-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide?

The IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-[4-(2-hydroxypropan-2-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide (CID 118309037) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-[4-(2-hydroxypropan-2-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-[4-(2-hydroxypropan-2-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide?

The canonical SMILES for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-[4-(2-hydroxypropan-2-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide is CC(C)(O)c1ccc(-n2cc(-c3ccc(N4CCS(O)(O)CC4)cc3)c([C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)n2)cc1.

What is the InChIKey of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-[4-(2-hydroxypropan-2-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide?

The InChIKey is CMXQWIRFACPBRE-VSGBNLITSA-N. The full InChI is InChI=1S/C33H41N5O4S/c1-32(2,40)24-9-13-26(14-10-24)38-21-29(23-7-11-25(12-8-23)37-17-19-43(41,42)20-18-37)30(36-38)27-5-3-4-6-28(27)31(39)35-33(22-34)15-16-33/h7-14,21,27-28,40-42H,3-6,15-20H2,1-2H3,(H,35,39)/t27-,28-/m1/s1.

What are the key properties of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-[4-(2-hydroxypropan-2-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide?

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-[4-(2-hydroxypropan-2-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide has a molecular weight of 603.79 g/mol, XLogP of 5.78, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-[4-(2-hydroxypropan-2-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118309037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).