5-[4-(azepan-1-yl)-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide

C19H24N4O2S — CID 46320288

IUPAC5-[4-(azepan-1-yl)-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccccc1)c1nnc(CCCC(=O)N2CCCCCC2)s1
InChIInChI=1S/C19H24N4O2S/c24-17(23-13-6-1-2-7-14-23)12-8-11-16-21-22-19(26-16)18(25)20-15-9-4-3-5-10-15/h3-5,9-10H,1-2,6-8,11-14H2,(H,20,25)
InChIKeyZKSKSNALPLNBSV-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.52
Rot. Bonds6

About 5-[4-(azepan-1-yl)-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide

5-[4-(azepan-1-yl)-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46320288) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is 5-[4-(azepan-1-yl)-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[4-(azepan-1-yl)-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID46320288
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC Name5-[4-(azepan-1-yl)-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccccc1)c1nnc(CCCC(=O)N2CCCCCC2)s1
InChIInChI=1S/C19H24N4O2S/c24-17(23-13-6-1-2-7-14-23)12-8-11-16-21-22-19(26-16)18(25)20-15-9-4-3-5-10-15/h3-5,9-10H,1-2,6-8,11-14H2,(H,20,25)
InChIKeyZKSKSNALPLNBSV-UHFFFAOYSA-N
XLogP3.52
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-methylphenyl)-5-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354761
5-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46354460
N-(3-fluorophenyl)-5-(4-morpholin-4-yl-4-oxobutyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320430
N-(3-chlorophenyl)-5-(4-morpholin-4-yl-4-oxobutyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320237
5-[4-(butan-2-ylamino)-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46320280
5-[4-[[(2S)-butan-2-yl]amino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92868180
5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46354488
5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320174
5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320437
6-oxo-N-phenyl-6-piperidin-1-ylhexanamide
CID 10850910
5-[4-oxo-4-(1-phenylethylamino)butyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46320299
5-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320178

Frequently Asked Questions

What is the IUPAC name of 5-[4-(azepan-1-yl)-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[4-(azepan-1-yl)-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (CID 46320288) is 5-[4-(azepan-1-yl)-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[4-(azepan-1-yl)-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[4-(azepan-1-yl)-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccccc1)c1nnc(CCCC(=O)N2CCCCCC2)s1.
What is the InChIKey of 5-[4-(azepan-1-yl)-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is ZKSKSNALPLNBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S/c24-17(23-13-6-1-2-7-14-23)12-8-11-16-21-22-19(26-16)18(25)20-15-9-4-3-5-10-15/h3-5,9-10H,1-2,6-8,11-14H2,(H,20,25).
What are the key properties of 5-[4-(azepan-1-yl)-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
5-[4-(azepan-1-yl)-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 372.49 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(azepan-1-yl)-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46320288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).