5-chloro-N-(3-phenylbutyl)-1,3,4-thiadiazole-2-carboxamide

C13H14ClN3OS — CID 80619556

IUPAC5-chloro-N-(3-phenylbutyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCC(CCNC(=O)c1nnc(Cl)s1)c1ccccc1
InChIInChI=1S/C13H14ClN3OS/c1-9(10-5-3-2-4-6-10)7-8-15-11(18)12-16-17-13(14)19-12/h2-6,9H,7-8H2,1H3,(H,15,18)
InChIKeyOTVDPMKZFSCIPK-UHFFFAOYSA-N
MW295.80 g/mol
LogP3.12
Rot. Bonds5

About 5-chloro-N-(3-phenylbutyl)-1,3,4-thiadiazole-2-carboxamide

5-chloro-N-(3-phenylbutyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80619556) has the molecular formula C13H14ClN3OS and a molecular weight of 295.80 g/mol. Its IUPAC name is 5-chloro-N-(3-phenylbutyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(3-phenylbutyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID80619556
Molecular FormulaC13H14ClN3OS
Molecular Weight295.80 g/mol
Exact Mass295.05
IUPAC Name5-chloro-N-(3-phenylbutyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCC(CCNC(=O)c1nnc(Cl)s1)c1ccccc1
InChIInChI=1S/C13H14ClN3OS/c1-9(10-5-3-2-4-6-10)7-8-15-11(18)12-16-17-13(14)19-12/h2-6,9H,7-8H2,1H3,(H,15,18)
InChIKeyOTVDPMKZFSCIPK-UHFFFAOYSA-N
XLogP3.12
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.80
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-phenylbutyl)benzamide
CID 62403316
5-chloro-N-[2-(2-methylphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide
CID 80618039
6-chloro-N-(3-phenylbutyl)pyrazine-2-carboxamide
CID 106551267
5-chloro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3,4-thiadiazole-2-carboxamide
CID 80626070
N-(3-phenylbutyl)-2-sulfanylbenzamide
CID 107028920
5-chloro-N-(3-hydroxypropyl)-1,3,4-thiadiazole-2-carboxamide
CID 80625182
4-(methylamino)-N-(3-phenylbutyl)benzamide
CID 62987359
3-amino-N-(3-phenylbutyl)pyridine-2-carboxamide
CID 104742250
N-(4-amino-4-oxobutyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide
CID 80624913
N-(3-aminopropyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide
CID 80619306
1-amino-N-(3-phenylbutyl)cyclopropane-1-carboxamide
CID 65464091
5-chloro-N-[1-(2,6-difluorophenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide
CID 80625249

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3-phenylbutyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-(3-phenylbutyl)-1,3,4-thiadiazole-2-carboxamide (CID 80619556) is 5-chloro-N-(3-phenylbutyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(3-phenylbutyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-(3-phenylbutyl)-1,3,4-thiadiazole-2-carboxamide is CC(CCNC(=O)c1nnc(Cl)s1)c1ccccc1.
What is the InChIKey of 5-chloro-N-(3-phenylbutyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is OTVDPMKZFSCIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3OS/c1-9(10-5-3-2-4-6-10)7-8-15-11(18)12-16-17-13(14)19-12/h2-6,9H,7-8H2,1H3,(H,15,18).
What are the key properties of 5-chloro-N-(3-phenylbutyl)-1,3,4-thiadiazole-2-carboxamide?
5-chloro-N-(3-phenylbutyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 295.80 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3-phenylbutyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80619556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).