3,4-dichloro-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]benzamide

C19H18Cl2N4OS — CID 509444

IUPAC3,4-dichloro-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(NCCCCc2ccccc2)s1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H18Cl2N4OS/c20-15-10-9-14(12-16(15)21)17(26)23-19-25-24-18(27-19)22-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9-10,12H,4-5,8,11H2,(H,22,24)(H,23,25,26)
InChIKeySDGSNPGHBFMMAL-UHFFFAOYSA-N
MW421.35 g/mol
LogP5.53
Rot. Bonds8

About 3,4-dichloro-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]benzamide

3,4-dichloro-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 509444) has the molecular formula C19H18Cl2N4OS and a molecular weight of 421.35 g/mol. Its IUPAC name is 3,4-dichloro-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID509444
Molecular FormulaC19H18Cl2N4OS
Molecular Weight421.35 g/mol
Exact Mass420.06
IUPAC Name3,4-dichloro-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(NCCCCc2ccccc2)s1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H18Cl2N4OS/c20-15-10-9-14(12-16(15)21)17(26)23-19-25-24-18(27-19)22-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9-10,12H,4-5,8,11H2,(H,22,24)(H,23,25,26)
InChIKeySDGSNPGHBFMMAL-UHFFFAOYSA-N
XLogP5.53
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.35
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-(benzylthio)-1,3,4-thiadiazol-2-yl)-4-chlorobenzamide
CID 7946867
N-{5-[Benzyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-YL}-3-chlorobenzamide
CID 16017570
N-(5-{[(4-Chlorophenyl)methyl](methyl)sulfamoyl}-1,3,4-thiadiazol-2-YL)-2-methylbenzamide
CID 16023055
N-(5-(3-chlorobenzylthio)-1,3,4-thiadiazol-2-yl)-4-chlorobenzamide
CID 44454498
N-(5-{[(4-Chlorophenyl)methyl](methyl)sulfamoyl}-1,3,4-thiadiazol-2-YL)-4-methylbenzamide
CID 16023037
N-(5-{[(4-Chlorophenyl)methyl](methyl)sulfamoyl}-1,3,4-thiadiazol-2-YL)-3-methylbenzamide
CID 16023057
3,4-dichloro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 331897
4-chloro-N-[5-[(4-fluorophenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide
CID 5136814
Cambridge id 6963546
CID 1326691
2,6-dichloro-N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]benzamide
CID 509315
2,6-dichloro-N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]benzamide
CID 509334
4-iodo-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]benzamide
CID 509337

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 3,4-dichloro-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]benzamide (CID 509444) is 3,4-dichloro-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(NCCCCc2ccccc2)s1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is SDGSNPGHBFMMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4OS/c20-15-10-9-14(12-16(15)21)17(26)23-19-25-24-18(27-19)22-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9-10,12H,4-5,8,11H2,(H,22,24)(H,23,25,26).
What are the key properties of 3,4-dichloro-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]benzamide?
3,4-dichloro-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 421.35 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 509444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).