trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-methyl-5-(4-morpholin-4-ylphenyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide

C25H30N4O2S — CID 118016946

About trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-methyl-5-(4-morpholin-4-ylphenyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-methyl-5-(4-morpholin-4-ylphenyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide (PubChem CID 118016946) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-methyl-5-(4-morpholin-4-ylphenyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-methyl-5-(4-morpholin-4-ylphenyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
• PubChem CID: 118016946
• Molecular Formula: C25H30N4O2S
• Molecular Weight: 450.61 g/mol
• Exact Mass: 450.21
• IUPAC Name: trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-methyl-5-(4-morpholin-4-ylphenyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
• SMILES: Cc1nc([C@@H]2CCCC[C@H]2C(=O)NC2(C#N)CC2)c(-c2ccc(N3CCOCC3)cc2)s1
• InChI: InChI=1S/C25H30N4O2S/c1-17-27-22(20-4-2-3-5-21(20)24(30)28-25(16-26)10-11-25)23(32-17)18-6-8-19(9-7-18)29-12-14-31-15-13-29/h6-9,20-21H,2-5,10-15H2,1H3,(H,28,30)/t20-,21-/m1/s1
• InChIKey: VAGIYXYBARCHFQ-NHCUHLMSSA-N
• XLogP: 4.40
• TPSA: 78.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.61
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-methyl-5-(4-morpholin-4-ylphenyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?

The IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-methyl-5-(4-morpholin-4-ylphenyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide (CID 118016946) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-methyl-5-(4-morpholin-4-ylphenyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-methyl-5-(4-morpholin-4-ylphenyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?

The canonical SMILES for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-methyl-5-(4-morpholin-4-ylphenyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide is Cc1nc([C@@H]2CCCC[C@H]2C(=O)NC2(C#N)CC2)c(-c2ccc(N3CCOCC3)cc2)s1.

What is the InChIKey of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-methyl-5-(4-morpholin-4-ylphenyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?

The InChIKey is VAGIYXYBARCHFQ-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-17-27-22(20-4-2-3-5-21(20)24(30)28-25(16-26)10-11-25)23(32-17)18-6-8-19(9-7-18)29-12-14-31-15-13-29/h6-9,20-21H,2-5,10-15H2,1H3,(H,28,30)/t20-,21-/m1/s1.

What are the key properties of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-methyl-5-(4-morpholin-4-ylphenyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-methyl-5-(4-morpholin-4-ylphenyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide has a molecular weight of 450.61 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-methyl-5-(4-morpholin-4-ylphenyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118016946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).