4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one

C17H17N3OS3 — CID 7855233

IUPAC4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one
SMILESO=C(CCCSc1nnc(NCc2ccccc2)s1)c1cccs1
InChIInChI=1S/C17H17N3OS3/c21-14(15-9-5-10-22-15)8-4-11-23-17-20-19-16(24-17)18-12-13-6-2-1-3-7-13/h1-3,5-7,9-10H,4,8,11-12H2,(H,18,19)
InChIKeyMOWREMQYHMICFD-UHFFFAOYSA-N
MW375.54 g/mol
LogP4.97
Rot. Bonds9

About 4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one

4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one (PubChem CID 7855233) has the molecular formula C17H17N3OS3 and a molecular weight of 375.54 g/mol. Its IUPAC name is 4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one
PubChem CID7855233
Molecular FormulaC17H17N3OS3
Molecular Weight375.54 g/mol
Exact Mass375.05
IUPAC Name4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one
SMILESO=C(CCCSc1nnc(NCc2ccccc2)s1)c1cccs1
InChIInChI=1S/C17H17N3OS3/c21-14(15-9-5-10-22-15)8-4-11-23-17-20-19-16(24-17)18-12-13-6-2-1-3-7-13/h1-3,5-7,9-10H,4,8,11-12H2,(H,18,19)
InChIKeyMOWREMQYHMICFD-UHFFFAOYSA-N
XLogP4.97
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-thiophen-2-ylbutan-1-one
CID 7760136
4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile
CID 7449027
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-thiophen-2-ylethyl)acetamide
CID 78761496
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-thiophen-2-ylbutanamide
CID 2397239
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 8939675
4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-one
CID 2107142
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4853102
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39414090
3-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
CID 25499126
2,2-dimethyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 17320877
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 4800003
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-butan-2-yl]acetamide
CID 2696164

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one?
The IUPAC name of 4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one (CID 7855233) is 4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one?
The canonical SMILES for 4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one is O=C(CCCSc1nnc(NCc2ccccc2)s1)c1cccs1.
What is the InChIKey of 4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one?
The InChIKey is MOWREMQYHMICFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS3/c21-14(15-9-5-10-22-15)8-4-11-23-17-20-19-16(24-17)18-12-13-6-2-1-3-7-13/h1-3,5-7,9-10H,4,8,11-12H2,(H,18,19).
What are the key properties of 4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one?
4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one has a molecular weight of 375.54 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 7855233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).