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

C18H16FN5O3S2 — CID 121030058

IUPAC5-cyclopropyl-N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
SMILESO=C(CSc1nnc(NC(=O)c2cc(C3CC3)on2)s1)NCc1ccc(F)cc1
InChIInChI=1S/C18H16FN5O3S2/c19-12-5-1-10(2-6-12)8-20-15(25)9-28-18-23-22-17(29-18)21-16(26)13-7-14(27-24-13)11-3-4-11/h1-2,5-7,11H,3-4,8-9H2,(H,20,25)(H,21,22,26)
InChIKeyFGXPQNSYNXRHHO-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.20
Rot. Bonds8

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

5-cyclopropyl-N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide (PubChem CID 121030058) has the molecular formula C18H16FN5O3S2 and a molecular weight of 433.49 g/mol. Its IUPAC name is 5-cyclopropyl-N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
PubChem CID121030058
Molecular FormulaC18H16FN5O3S2
Molecular Weight433.49 g/mol
Exact Mass433.07
IUPAC Name5-cyclopropyl-N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
SMILESO=C(CSc1nnc(NC(=O)c2cc(C3CC3)on2)s1)NCc1ccc(F)cc1
InChIInChI=1S/C18H16FN5O3S2/c19-12-5-1-10(2-6-12)8-20-15(25)9-28-18-23-22-17(29-18)21-16(26)13-7-14(27-24-13)11-3-4-11/h1-2,5-7,11H,3-4,8-9H2,(H,20,25)(H,21,22,26)
InChIKeyFGXPQNSYNXRHHO-UHFFFAOYSA-N
XLogP3.20
TPSA110.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 121030059
5-cyclopropyl-N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 121030061
N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 121030060
5-cyclopropyl-N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 121030063
5-cyclopropyl-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 121030062
5-cyclopropyl-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 121030030
N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 121030027
5-cyclopropyl-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 121030042
5-cyclopropyl-N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 121030094
N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 7191282
5-cyclopropyl-N-[5-(3-methylbutylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 121029996
N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
CID 40691124

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-cyclopropyl-N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide (CID 121030058) is 5-cyclopropyl-N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-cyclopropyl-N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-cyclopropyl-N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide is O=C(CSc1nnc(NC(=O)c2cc(C3CC3)on2)s1)NCc1ccc(F)cc1.
What is the InChIKey of 5-cyclopropyl-N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is FGXPQNSYNXRHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O3S2/c19-12-5-1-10(2-6-12)8-20-15(25)9-28-18-23-22-17(29-18)21-16(26)13-7-14(27-24-13)11-3-4-11/h1-2,5-7,11H,3-4,8-9H2,(H,20,25)(H,21,22,26).
What are the key properties of 5-cyclopropyl-N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide?
5-cyclopropyl-N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 433.49 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 121030058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).