1-thiophen-2-yl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopentane-1-carboxamide

C20H18F3N3OS3 — CID 121029975

IUPAC1-thiophen-2-yl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopentane-1-carboxamide
SMILESO=C(Nc1nnc(SCc2cccc(C(F)(F)F)c2)s1)C1(c2cccs2)CCCC1
InChIInChI=1S/C20H18F3N3OS3/c21-20(22,23)14-6-3-5-13(11-14)12-29-18-26-25-17(30-18)24-16(27)19(8-1-2-9-19)15-7-4-10-28-15/h3-7,10-11H,1-2,8-9,12H2,(H,24,25,27)
InChIKeyPSVVLLMSFJGVJL-UHFFFAOYSA-N
MW469.58 g/mol
LogP6.36
Rot. Bonds6

About 1-thiophen-2-yl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopentane-1-carboxamide

1-thiophen-2-yl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopentane-1-carboxamide (PubChem CID 121029975) has the molecular formula C20H18F3N3OS3 and a molecular weight of 469.58 g/mol. Its IUPAC name is 1-thiophen-2-yl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-thiophen-2-yl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopentane-1-carboxamide
PubChem CID121029975
Molecular FormulaC20H18F3N3OS3
Molecular Weight469.58 g/mol
Exact Mass469.06
IUPAC Name1-thiophen-2-yl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopentane-1-carboxamide
SMILESO=C(Nc1nnc(SCc2cccc(C(F)(F)F)c2)s1)C1(c2cccs2)CCCC1
InChIInChI=1S/C20H18F3N3OS3/c21-20(22,23)14-6-3-5-13(11-14)12-29-18-26-25-17(30-18)24-16(27)19(8-1-2-9-19)15-7-4-10-28-15/h3-7,10-11H,1-2,8-9,12H2,(H,24,25,27)
InChIKeyPSVVLLMSFJGVJL-UHFFFAOYSA-N
XLogP6.36
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 56.36
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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Related Compounds

N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide
CID 121029923
2-thiophen-2-yl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 40827646
N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide
CID 121029953
N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide
CID 121029924
N-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide
CID 121029882
N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide
CID 56766170
4-chloro-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 44957610
2-phenyl-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 4577274
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 8800607
N-(2-thiophen-2-ylethyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 16576651
N-phenyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 5244754
N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 55461857

Frequently Asked Questions

What is the IUPAC name of 1-thiophen-2-yl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopentane-1-carboxamide?
The IUPAC name of 1-thiophen-2-yl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopentane-1-carboxamide (CID 121029975) is 1-thiophen-2-yl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopentane-1-carboxamide.
What is the SMILES notation for 1-thiophen-2-yl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopentane-1-carboxamide?
The canonical SMILES for 1-thiophen-2-yl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopentane-1-carboxamide is O=C(Nc1nnc(SCc2cccc(C(F)(F)F)c2)s1)C1(c2cccs2)CCCC1.
What is the InChIKey of 1-thiophen-2-yl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopentane-1-carboxamide?
The InChIKey is PSVVLLMSFJGVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3OS3/c21-20(22,23)14-6-3-5-13(11-14)12-29-18-26-25-17(30-18)24-16(27)19(8-1-2-9-19)15-7-4-10-28-15/h3-7,10-11H,1-2,8-9,12H2,(H,24,25,27).
What are the key properties of 1-thiophen-2-yl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopentane-1-carboxamide?
1-thiophen-2-yl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopentane-1-carboxamide has a molecular weight of 469.58 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-2-yl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopentane-1-carboxamide is sourced from PubChem (CID 121029975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).