trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-methyl-4-(4-methylsulfanylphenyl)-1,3-thiazol-5-yl]cyclohexane-1-carboxamide

C20H21F2N3OS2 — CID 16747703

IUPACtrans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-methyl-4-(4-methylsulfanylphenyl)-1,3-thiazol-5-yl]cyclohexane-1-carboxamide
SMILESCSc1ccc(-c2nc(C)sc2[C@@H]2CCC(F)(F)C[C@H]2C(=O)NCC#N)cc1
InChIInChI=1S/C20H21F2N3OS2/c1-12-25-17(13-3-5-14(27-2)6-4-13)18(28-12)15-7-8-20(21,22)11-16(15)19(26)24-10-9-23/h3-6,15-16H,7-8,10-11H2,1-2H3,(H,24,26)/t15-,16-/m1/s1
InChIKeyMBVPXUZJUNQONX-HZPDHXFCSA-N
MW421.54 g/mol
LogP5.00
Rot. Bonds5

About trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-methyl-4-(4-methylsulfanylphenyl)-1,3-thiazol-5-yl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-methyl-4-(4-methylsulfanylphenyl)-1,3-thiazol-5-yl]cyclohexane-1-carboxamide (PubChem CID 16747703) has the molecular formula C20H21F2N3OS2 and a molecular weight of 421.54 g/mol. Its IUPAC name is trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-methyl-4-(4-methylsulfanylphenyl)-1,3-thiazol-5-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-methyl-4-(4-methylsulfanylphenyl)-1,3-thiazol-5-yl]cyclohexane-1-carboxamide
PubChem CID16747703
Molecular FormulaC20H21F2N3OS2
Molecular Weight421.54 g/mol
Exact Mass421.11
IUPAC Nametrans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-methyl-4-(4-methylsulfanylphenyl)-1,3-thiazol-5-yl]cyclohexane-1-carboxamide
SMILESCSc1ccc(-c2nc(C)sc2[C@@H]2CCC(F)(F)C[C@H]2C(=O)NCC#N)cc1
InChIInChI=1S/C20H21F2N3OS2/c1-12-25-17(13-3-5-14(27-2)6-4-13)18(28-12)15-7-8-20(21,22)11-16(15)19(26)24-10-9-23/h3-6,15-16H,7-8,10-11H2,1-2H3,(H,24,26)/t15-,16-/m1/s1
InChIKeyMBVPXUZJUNQONX-HZPDHXFCSA-N
XLogP5.00
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-methyl-4-(4-methylsulfanylphenyl)-1,3-thiazol-5-yl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-methyl-4-(4-methylsulfanylphenyl)-1,3-thiazol-5-yl]cyclohexane-1-carboxamide (CID 16747703) is trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-methyl-4-(4-methylsulfanylphenyl)-1,3-thiazol-5-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-methyl-4-(4-methylsulfanylphenyl)-1,3-thiazol-5-yl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-methyl-4-(4-methylsulfanylphenyl)-1,3-thiazol-5-yl]cyclohexane-1-carboxamide is CSc1ccc(-c2nc(C)sc2[C@@H]2CCC(F)(F)C[C@H]2C(=O)NCC#N)cc1.
What is the InChIKey of trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-methyl-4-(4-methylsulfanylphenyl)-1,3-thiazol-5-yl]cyclohexane-1-carboxamide?
The InChIKey is MBVPXUZJUNQONX-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H21F2N3OS2/c1-12-25-17(13-3-5-14(27-2)6-4-13)18(28-12)15-7-8-20(21,22)11-16(15)19(26)24-10-9-23/h3-6,15-16H,7-8,10-11H2,1-2H3,(H,24,26)/t15-,16-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-methyl-4-(4-methylsulfanylphenyl)-1,3-thiazol-5-yl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-methyl-4-(4-methylsulfanylphenyl)-1,3-thiazol-5-yl]cyclohexane-1-carboxamide has a molecular weight of 421.54 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-methyl-4-(4-methylsulfanylphenyl)-1,3-thiazol-5-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 16747703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).