N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazole-3-carboxamide

C17H16N4O3S2 — CID 35572651

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazole-3-carboxamide
SMILESCCSc1nnc(NC(=O)c2cc(-c3ccc4c(c3)C[C@@H](C)O4)on2)s1
InChIInChI=1S/C17H16N4O3S2/c1-3-25-17-20-19-16(26-17)18-15(22)12-8-14(24-21-12)10-4-5-13-11(7-10)6-9(2)23-13/h4-5,7-9H,3,6H2,1-2H3,(H,18,19,22)/t9-/m1/s1
InChIKeyQBGOFMNNSVDYAE-SECBINFHSA-N
MW388.47 g/mol
LogP3.88
Rot. Bonds5

About N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazole-3-carboxamide

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazole-3-carboxamide (PubChem CID 35572651) has the molecular formula C17H16N4O3S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazole-3-carboxamide
PubChem CID35572651
Molecular FormulaC17H16N4O3S2
Molecular Weight388.47 g/mol
Exact Mass388.07
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazole-3-carboxamide
SMILESCCSc1nnc(NC(=O)c2cc(-c3ccc4c(c3)C[C@@H](C)O4)on2)s1
InChIInChI=1S/C17H16N4O3S2/c1-3-25-17-20-19-16(26-17)18-15(22)12-8-14(24-21-12)10-4-5-13-11(7-10)6-9(2)23-13/h4-5,7-9H,3,6H2,1-2H3,(H,18,19,22)/t9-/m1/s1
InChIKeyQBGOFMNNSVDYAE-SECBINFHSA-N
XLogP3.88
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.88
H-Bond Donors ≤ 51
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

5-(3,4-dimethylphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-3-carboxamide
CID 17011671
N-(6-methyl-1,3-benzothiazol-2-yl)-5-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazole-3-carboxamide
CID 42278821
diethyl 3-methyl-5-[[5-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 35180128
ethyl 2-[[5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
CID 43843482
N-(2,5-dimethoxyphenyl)-5-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazole-3-carboxamide
CID 35572735
methyl 2-[[5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazole-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 35180119
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
N-[[5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazol-3-yl]methyl]-2-pyridin-4-ylsulfanylacetamide
CID 51863054
5-cyclopropyl-N-[5-(3-methylbutylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 121029996
N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 121030285
trans-(1S,2S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methylcyclopropane-1-carboxamide
CID 2111712
1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide
CID 3636543

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazole-3-carboxamide (CID 35572651) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazole-3-carboxamide is CCSc1nnc(NC(=O)c2cc(-c3ccc4c(c3)C[C@@H](C)O4)on2)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is QBGOFMNNSVDYAE-SECBINFHSA-N. The full InChI is InChI=1S/C17H16N4O3S2/c1-3-25-17-20-19-16(26-17)18-15(22)12-8-14(24-21-12)10-4-5-13-11(7-10)6-9(2)23-13/h4-5,7-9H,3,6H2,1-2H3,(H,18,19,22)/t9-/m1/s1.
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazole-3-carboxamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 388.47 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 35572651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).