N-[5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide

C17H17N5O3S2 — CID 121030306

IUPACN-[5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide
SMILESCC(C)NC(=O)CSc1nnc(NC(=O)c2cc(-c3ccccc3)on2)s1
InChIInChI=1S/C17H17N5O3S2/c1-10(2)18-14(23)9-26-17-21-20-16(27-17)19-15(24)12-8-13(25-22-12)11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3,(H,18,23)(H,19,20,24)
InChIKeyRTDRKLRCSHENPD-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.06
Rot. Bonds7

About N-[5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide

N-[5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide (PubChem CID 121030306) has the molecular formula C17H17N5O3S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is N-[5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide
PubChem CID121030306
Molecular FormulaC17H17N5O3S2
Molecular Weight403.49 g/mol
Exact Mass403.08
IUPAC NameN-[5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide
SMILESCC(C)NC(=O)CSc1nnc(NC(=O)c2cc(-c3ccccc3)on2)s1
InChIInChI=1S/C17H17N5O3S2/c1-10(2)18-14(23)9-26-17-21-20-16(27-17)19-15(24)12-8-13(25-22-12)11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3,(H,18,23)(H,19,20,24)
InChIKeyRTDRKLRCSHENPD-UHFFFAOYSA-N
XLogP3.06
TPSA110.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.06
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-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 121030285
N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 121030257
N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 121030277
methyl 4-[[5-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 121030331
N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
CID 121030178
4-methyl-N-[5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 121029532
N-(5-butyl-1,3,4-thiadiazol-2-yl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 51261982
5-(3,4-dimethylphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-3-carboxamide
CID 17011671
N-[5-[2-(ethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 121029311
N-propan-2-yl-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16516187
2-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-N-propan-2-ylacetamide
CID 8848906
5-cyclopropyl-N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 121030063

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide (CID 121030306) is N-[5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide is CC(C)NC(=O)CSc1nnc(NC(=O)c2cc(-c3ccccc3)on2)s1.
What is the InChIKey of N-[5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide?
The InChIKey is RTDRKLRCSHENPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S2/c1-10(2)18-14(23)9-26-17-21-20-16(27-17)19-15(24)12-8-13(25-22-12)11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3,(H,18,23)(H,19,20,24).
What are the key properties of N-[5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide?
N-[5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide has a molecular weight of 403.49 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 121030306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).