N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-phenyloxane-4-carboxamide

C21H21N3O2S — CID 56829316

IUPACN-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-phenyloxane-4-carboxamide
SMILESO=C(Nc1nnc(Cc2ccccc2)s1)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C21H21N3O2S/c25-19(21(11-13-26-14-12-21)17-9-5-2-6-10-17)22-20-24-23-18(27-20)15-16-7-3-1-4-8-16/h1-10H,11-15H2,(H,22,24,25)
InChIKeyRQYRDRNBVCTFMR-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.82
Rot. Bonds5

About N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-phenyloxane-4-carboxamide

N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-phenyloxane-4-carboxamide (PubChem CID 56829316) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-phenyloxane-4-carboxamide.

Molecular Properties

Compound NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-phenyloxane-4-carboxamide
PubChem CID56829316
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-phenyloxane-4-carboxamide
SMILESO=C(Nc1nnc(Cc2ccccc2)s1)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C21H21N3O2S/c25-19(21(11-13-26-14-12-21)17-9-5-2-6-10-17)22-20-24-23-18(27-20)15-16-7-3-1-4-8-16/h1-10H,11-15H2,(H,22,24,25)
InChIKeyRQYRDRNBVCTFMR-UHFFFAOYSA-N
XLogP3.82
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenylcyclopropane-1-carboxamide
CID 29456239
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CID 794578
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-phenylacetamide;ethane
CID 123768495
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-chlorophenyl)oxane-4-carboxamide
CID 55997181
4-(3-fluorophenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)oxane-4-carboxamide
CID 60582634
N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-phenylcyclobutane-1-carboxamide
CID 32620190
4-amino-N-(5-benzyl-1,3,4-thiadiazol-2-yl)butanamide
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N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-ethylphenyl)propanamide
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1-amino-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide;hydrochloride
CID 119777341
(5S,7R)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-chloroadamantane-1-carboxamide
CID 7729200
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-phenyloxane-4-carboxamide?
The IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-phenyloxane-4-carboxamide (CID 56829316) is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-phenyloxane-4-carboxamide.
What is the SMILES notation for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-phenyloxane-4-carboxamide?
The canonical SMILES for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-phenyloxane-4-carboxamide is O=C(Nc1nnc(Cc2ccccc2)s1)C1(c2ccccc2)CCOCC1.
What is the InChIKey of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-phenyloxane-4-carboxamide?
The InChIKey is RQYRDRNBVCTFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c25-19(21(11-13-26-14-12-21)17-9-5-2-6-10-17)22-20-24-23-18(27-20)15-16-7-3-1-4-8-16/h1-10H,11-15H2,(H,22,24,25).
What are the key properties of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-phenyloxane-4-carboxamide?
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-phenyloxane-4-carboxamide has a molecular weight of 379.49 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-phenyloxane-4-carboxamide is sourced from PubChem (CID 56829316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).