cis-(2R,5S)-N-(cyanomethyl)-5-fluoro-2-[5-[4-(4-hydroxy-4-methylpiperidin-1-yl)phenyl]-2-methyl-1,3-thiazol-4-yl]cyclohexane-1-carboxamide

C25H31FN4O2S — CID 144828123

IUPACcis-(2R,5S)-N-(cyanomethyl)-5-fluoro-2-[5-[4-(4-hydroxy-4-methylpiperidin-1-yl)phenyl]-2-methyl-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
SMILESCc1nc([C@@H]2CC[C@H](F)CC2C(=O)NCC#N)c(-c2ccc(N3CCC(C)(O)CC3)cc2)s1
InChIInChI=1S/C25H31FN4O2S/c1-16-29-22(20-8-5-18(26)15-21(20)24(31)28-12-11-27)23(33-16)17-3-6-19(7-4-17)30-13-9-25(2,32)10-14-30/h3-4,6-7,18,20-21,32H,5,8-10,12-15H2,1-2H3,(H,28,31)/t18-,20+,21?/m0/s1
InChIKeyCJTACUQVKROSOT-PALXJHBUSA-N
MW470.61 g/mol
LogP4.33
Rot. Bonds5

About cis-(2R,5S)-N-(cyanomethyl)-5-fluoro-2-[5-[4-(4-hydroxy-4-methylpiperidin-1-yl)phenyl]-2-methyl-1,3-thiazol-4-yl]cyclohexane-1-carboxamide

cis-(2R,5S)-N-(cyanomethyl)-5-fluoro-2-[5-[4-(4-hydroxy-4-methylpiperidin-1-yl)phenyl]-2-methyl-1,3-thiazol-4-yl]cyclohexane-1-carboxamide (PubChem CID 144828123) has the molecular formula C25H31FN4O2S and a molecular weight of 470.61 g/mol. Its IUPAC name is cis-(2R,5S)-N-(cyanomethyl)-5-fluoro-2-[5-[4-(4-hydroxy-4-methylpiperidin-1-yl)phenyl]-2-methyl-1,3-thiazol-4-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(2R,5S)-N-(cyanomethyl)-5-fluoro-2-[5-[4-(4-hydroxy-4-methylpiperidin-1-yl)phenyl]-2-methyl-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
PubChem CID144828123
Molecular FormulaC25H31FN4O2S
Molecular Weight470.61 g/mol
Exact Mass470.22
IUPAC Namecis-(2R,5S)-N-(cyanomethyl)-5-fluoro-2-[5-[4-(4-hydroxy-4-methylpiperidin-1-yl)phenyl]-2-methyl-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
SMILESCc1nc([C@@H]2CC[C@H](F)CC2C(=O)NCC#N)c(-c2ccc(N3CCC(C)(O)CC3)cc2)s1
InChIInChI=1S/C25H31FN4O2S/c1-16-29-22(20-8-5-18(26)15-21(20)24(31)28-12-11-27)23(33-16)17-3-6-19(7-4-17)30-13-9-25(2,32)10-14-30/h3-4,6-7,18,20-21,32H,5,8-10,12-15H2,1-2H3,(H,28,31)/t18-,20+,21?/m0/s1
InChIKeyCJTACUQVKROSOT-PALXJHBUSA-N
XLogP4.33
TPSA89.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze cis-(2R,5S)-N-(cyanomethyl)-5-fluoro-2-[5-[4-(4-hydroxy-4-methylpiperidin-1-yl)phenyl]-2-methyl-1,3-thiazol-4-yl]cyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(2R,5S)-N-(cyanomethyl)-5-fluoro-2-[5-[4-(4-hydroxy-4-methylpiperidin-1-yl)phenyl]-2-methyl-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?
The IUPAC name of cis-(2R,5S)-N-(cyanomethyl)-5-fluoro-2-[5-[4-(4-hydroxy-4-methylpiperidin-1-yl)phenyl]-2-methyl-1,3-thiazol-4-yl]cyclohexane-1-carboxamide (CID 144828123) is cis-(2R,5S)-N-(cyanomethyl)-5-fluoro-2-[5-[4-(4-hydroxy-4-methylpiperidin-1-yl)phenyl]-2-methyl-1,3-thiazol-4-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(2R,5S)-N-(cyanomethyl)-5-fluoro-2-[5-[4-(4-hydroxy-4-methylpiperidin-1-yl)phenyl]-2-methyl-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(2R,5S)-N-(cyanomethyl)-5-fluoro-2-[5-[4-(4-hydroxy-4-methylpiperidin-1-yl)phenyl]-2-methyl-1,3-thiazol-4-yl]cyclohexane-1-carboxamide is Cc1nc([C@@H]2CC[C@H](F)CC2C(=O)NCC#N)c(-c2ccc(N3CCC(C)(O)CC3)cc2)s1.
What is the InChIKey of cis-(2R,5S)-N-(cyanomethyl)-5-fluoro-2-[5-[4-(4-hydroxy-4-methylpiperidin-1-yl)phenyl]-2-methyl-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?
The InChIKey is CJTACUQVKROSOT-PALXJHBUSA-N. The full InChI is InChI=1S/C25H31FN4O2S/c1-16-29-22(20-8-5-18(26)15-21(20)24(31)28-12-11-27)23(33-16)17-3-6-19(7-4-17)30-13-9-25(2,32)10-14-30/h3-4,6-7,18,20-21,32H,5,8-10,12-15H2,1-2H3,(H,28,31)/t18-,20+,21?/m0/s1.
What are the key properties of cis-(2R,5S)-N-(cyanomethyl)-5-fluoro-2-[5-[4-(4-hydroxy-4-methylpiperidin-1-yl)phenyl]-2-methyl-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?
cis-(2R,5S)-N-(cyanomethyl)-5-fluoro-2-[5-[4-(4-hydroxy-4-methylpiperidin-1-yl)phenyl]-2-methyl-1,3-thiazol-4-yl]cyclohexane-1-carboxamide has a molecular weight of 470.61 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,5S)-N-(cyanomethyl)-5-fluoro-2-[5-[4-(4-hydroxy-4-methylpiperidin-1-yl)phenyl]-2-methyl-1,3-thiazol-4-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 144828123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).