cis-(1R,3S)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide

C18H17F3N4OS2 — CID 51958201

IUPACcis-(1R,3S)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESN#Cc1ccc(CSc2nnc(NC(=O)[C@@H]3CCC[C@H](C(F)(F)F)C3)s2)cc1
InChIInChI=1S/C18H17F3N4OS2/c19-18(20,21)14-3-1-2-13(8-14)15(26)23-16-24-25-17(28-16)27-10-12-6-4-11(9-22)5-7-12/h4-7,13-14H,1-3,8,10H2,(H,23,24,26)/t13-,14+/m1/s1
InChIKeyQZLAYNKWUAXCBM-KGLIPLIRSA-N
MW426.49 g/mol
LogP5.01
Rot. Bonds5

About cis-(1R,3S)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide

cis-(1R,3S)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 51958201) has the molecular formula C18H17F3N4OS2 and a molecular weight of 426.49 g/mol. Its IUPAC name is cis-(1R,3S)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3S)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID51958201
Molecular FormulaC18H17F3N4OS2
Molecular Weight426.49 g/mol
Exact Mass426.08
IUPAC Namecis-(1R,3S)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESN#Cc1ccc(CSc2nnc(NC(=O)[C@@H]3CCC[C@H](C(F)(F)F)C3)s2)cc1
InChIInChI=1S/C18H17F3N4OS2/c19-18(20,21)14-3-1-2-13(8-14)15(26)23-16-24-25-17(28-16)27-10-12-6-4-11(9-22)5-7-12/h4-7,13-14H,1-3,8,10H2,(H,23,24,26)/t13-,14+/m1/s1
InChIKeyQZLAYNKWUAXCBM-KGLIPLIRSA-N
XLogP5.01
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.49
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,3S)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide (CID 51958201) is cis-(1R,3S)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,3S)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,3S)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide is N#Cc1ccc(CSc2nnc(NC(=O)[C@@H]3CCC[C@H](C(F)(F)F)C3)s2)cc1.
What is the InChIKey of cis-(1R,3S)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is QZLAYNKWUAXCBM-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H17F3N4OS2/c19-18(20,21)14-3-1-2-13(8-14)15(26)23-16-24-25-17(28-16)27-10-12-6-4-11(9-22)5-7-12/h4-7,13-14H,1-3,8,10H2,(H,23,24,26)/t13-,14+/m1/s1.
What are the key properties of cis-(1R,3S)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide?
cis-(1R,3S)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 426.49 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 51958201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).