N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide

C16H13FN4O2S3 — CID 7191282

IUPACN-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
SMILESO=C(CSc1nnc(NC(=O)c2cccs2)s1)NCc1ccc(F)cc1
InChIInChI=1S/C16H13FN4O2S3/c17-11-5-3-10(4-6-11)8-18-13(22)9-25-16-21-20-15(26-16)19-14(23)12-2-1-7-24-12/h1-7H,8-9H2,(H,18,22)(H,19,20,23)
InChIKeyMCSOEZITTQAPKG-UHFFFAOYSA-N
MW408.51 g/mol
LogP3.40
Rot. Bonds7

About N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide

N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide (PubChem CID 7191282) has the molecular formula C16H13FN4O2S3 and a molecular weight of 408.51 g/mol. Its IUPAC name is N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
PubChem CID7191282
Molecular FormulaC16H13FN4O2S3
Molecular Weight408.51 g/mol
Exact Mass408.02
IUPAC NameN-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
SMILESO=C(CSc1nnc(NC(=O)c2cccs2)s1)NCc1ccc(F)cc1
InChIInChI=1S/C16H13FN4O2S3/c17-11-5-3-10(4-6-11)8-18-13(22)9-25-16-21-20-15(26-16)19-14(23)12-2-1-7-24-12/h1-7H,8-9H2,(H,18,22)(H,19,20,23)
InChIKeyMCSOEZITTQAPKG-UHFFFAOYSA-N
XLogP3.40
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 3321824
N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 40833327
N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
CID 40691124
N-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 40833346
3,4-diethoxy-N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 18561342
N-[5-[(2,6-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 42805507
N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 40832391
5-cyclopropyl-N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 121030058
N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 51199300
N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 40833336
2-(3,4-dimethoxyphenyl)-N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 42448358
N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3220521

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide (CID 7191282) is N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide is O=C(CSc1nnc(NC(=O)c2cccs2)s1)NCc1ccc(F)cc1.
What is the InChIKey of N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
The InChIKey is MCSOEZITTQAPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O2S3/c17-11-5-3-10(4-6-11)8-18-13(22)9-25-16-21-20-15(26-16)19-14(23)12-2-1-7-24-12/h1-7H,8-9H2,(H,18,22)(H,19,20,23).
What are the key properties of N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide has a molecular weight of 408.51 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 7191282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).