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

C17H13Cl2N5O3S2 — CID 121030030

IUPAC5-cyclopropyl-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
SMILESO=C(CSc1nnc(NC(=O)c2cc(C3CC3)on2)s1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H13Cl2N5O3S2/c18-10-4-3-9(5-11(10)19)20-14(25)7-28-17-23-22-16(29-17)21-15(26)12-6-13(27-24-12)8-1-2-8/h3-6,8H,1-2,7H2,(H,20,25)(H,21,22,26)
InChIKeyORWYMTNZZRFUPT-UHFFFAOYSA-N
MW470.36 g/mol
LogP4.69
Rot. Bonds7

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

5-cyclopropyl-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide (PubChem CID 121030030) has the molecular formula C17H13Cl2N5O3S2 and a molecular weight of 470.36 g/mol. Its IUPAC name is 5-cyclopropyl-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
PubChem CID121030030
Molecular FormulaC17H13Cl2N5O3S2
Molecular Weight470.36 g/mol
Exact Mass468.98
IUPAC Name5-cyclopropyl-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
SMILESO=C(CSc1nnc(NC(=O)c2cc(C3CC3)on2)s1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H13Cl2N5O3S2/c18-10-4-3-9(5-11(10)19)20-14(25)7-28-17-23-22-16(29-17)21-15(26)12-6-13(27-24-12)8-1-2-8/h3-6,8H,1-2,7H2,(H,20,25)(H,21,22,26)
InChIKeyORWYMTNZZRFUPT-UHFFFAOYSA-N
XLogP4.69
TPSA110.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.36
LogP ≤ 54.69
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-(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
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-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 121030058
5-cyclopropyl-N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 121030061
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
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
N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 40833307
5-bromo-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
CID 40832585
5-cyclopropyl-N-[5-(3-methylbutylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 121029996
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 3424280

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-cyclopropyl-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide (CID 121030030) is 5-cyclopropyl-N-[5-[2-(3,4-dichloroanilino)-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-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-cyclopropyl-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide is O=C(CSc1nnc(NC(=O)c2cc(C3CC3)on2)s1)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-cyclopropyl-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is ORWYMTNZZRFUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N5O3S2/c18-10-4-3-9(5-11(10)19)20-14(25)7-28-17-23-22-16(29-17)21-15(26)12-6-13(27-24-12)8-1-2-8/h3-6,8H,1-2,7H2,(H,20,25)(H,21,22,26).
What are the key properties of 5-cyclopropyl-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide?
5-cyclopropyl-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 470.36 g/mol, XLogP of 4.69, 7 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-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 121030030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).