[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]carbamic acid

C17H14N4O3S — CID 68739824

IUPAC[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(C(=O)Nc2nnc(Cc3ccccc3)s2)cc1
InChIInChI=1S/C17H14N4O3S/c22-15(12-6-8-13(9-7-12)18-17(23)24)19-16-21-20-14(25-16)10-11-4-2-1-3-5-11/h1-9,18H,10H2,(H,23,24)(H,19,21,22)
InChIKeyIXXFSENBGSKXKX-UHFFFAOYSA-N
MW354.39 g/mol
LogP3.47
Rot. Bonds5

About [4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]carbamic acid

[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]carbamic acid (PubChem CID 68739824) has the molecular formula C17H14N4O3S and a molecular weight of 354.39 g/mol. Its IUPAC name is [4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]carbamic acid
PubChem CID68739824
Molecular FormulaC17H14N4O3S
Molecular Weight354.39 g/mol
Exact Mass354.08
IUPAC Name[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(C(=O)Nc2nnc(Cc3ccccc3)s2)cc1
InChIInChI=1S/C17H14N4O3S/c22-15(12-6-8-13(9-7-12)18-17(23)24)19-16-21-20-14(25-16)10-11-4-2-1-3-5-11/h1-9,18H,10H2,(H,23,24)(H,19,21,22)
InChIKeyIXXFSENBGSKXKX-UHFFFAOYSA-N
XLogP3.47
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzamide
CID 741030
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(2,5-dimethylpyrrol-1-yl)benzamide
CID 16547310
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(methoxymethyl)benzamide
CID 18189580
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-[(2-phenylacetyl)amino]benzamide
CID 17119566
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3,5-dichlorobenzamide
CID 30581878
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-cyclohexylbenzamide
CID 68739431
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-chloro-3-iodobenzamide
CID 38903577
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3,5-dimethoxybenzamide
CID 1303655
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 4800720
N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-(propanoylamino)benzamide
CID 17257371
4-benzamido-N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17153333
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-5-bromopyridine-3-carboxamide
CID 18075084

Frequently Asked Questions

What is the IUPAC name of [4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]carbamic acid?
The IUPAC name of [4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]carbamic acid (CID 68739824) is [4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]carbamic acid.
What is the SMILES notation for [4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]carbamic acid?
The canonical SMILES for [4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]carbamic acid is O=C(O)Nc1ccc(C(=O)Nc2nnc(Cc3ccccc3)s2)cc1.
What is the InChIKey of [4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]carbamic acid?
The InChIKey is IXXFSENBGSKXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S/c22-15(12-6-8-13(9-7-12)18-17(23)24)19-16-21-20-14(25-16)10-11-4-2-1-3-5-11/h1-9,18H,10H2,(H,23,24)(H,19,21,22).
What are the key properties of [4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]carbamic acid?
[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]carbamic acid has a molecular weight of 354.39 g/mol, XLogP of 3.47, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]carbamic acid is sourced from PubChem (CID 68739824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).