5-[2-[3-(azepan-1-yl)propylamino]-2-oxoethyl]sulfanyl-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide

C20H26ClN5O2S2 — CID 46327925

IUPAC5-[2-[3-(azepan-1-yl)propylamino]-2-oxoethyl]sulfanyl-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(CSc1nnc(C(=O)Nc2cccc(Cl)c2)s1)NCCCN1CCCCCC1
InChIInChI=1S/C20H26ClN5O2S2/c21-15-7-5-8-16(13-15)23-18(28)19-24-25-20(30-19)29-14-17(27)22-9-6-12-26-10-3-1-2-4-11-26/h5,7-8,13H,1-4,6,9-12,14H2,(H,22,27)(H,23,28)
InChIKeyDVMXMLNTWWXGDL-UHFFFAOYSA-N
MW468.05 g/mol
LogP3.92
Rot. Bonds9

About 5-[2-[3-(azepan-1-yl)propylamino]-2-oxoethyl]sulfanyl-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide

5-[2-[3-(azepan-1-yl)propylamino]-2-oxoethyl]sulfanyl-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46327925) has the molecular formula C20H26ClN5O2S2 and a molecular weight of 468.05 g/mol. Its IUPAC name is 5-[2-[3-(azepan-1-yl)propylamino]-2-oxoethyl]sulfanyl-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[2-[3-(azepan-1-yl)propylamino]-2-oxoethyl]sulfanyl-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID46327925
Molecular FormulaC20H26ClN5O2S2
Molecular Weight468.05 g/mol
Exact Mass467.12
IUPAC Name5-[2-[3-(azepan-1-yl)propylamino]-2-oxoethyl]sulfanyl-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(CSc1nnc(C(=O)Nc2cccc(Cl)c2)s1)NCCCN1CCCCCC1
InChIInChI=1S/C20H26ClN5O2S2/c21-15-7-5-8-16(13-15)23-18(28)19-24-25-20(30-19)29-14-17(27)22-9-6-12-26-10-3-1-2-4-11-26/h5,7-8,13H,1-4,6,9-12,14H2,(H,22,27)(H,23,28)
InChIKeyDVMXMLNTWWXGDL-UHFFFAOYSA-N
XLogP3.92
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.05
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-5-[2-oxo-2-(3-piperidin-1-ylpropylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide
CID 46327751
N-(3-chlorophenyl)-5-[4-oxo-4-(2-pyrrolidin-1-ylethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide
CID 46320261
N-(3-chlorophenyl)-5-[3-oxo-3-(2-piperidin-1-ylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354717
N-(3-chlorophenyl)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide
CID 46327912
5-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50783518
N-(4-methylphenyl)-5-[2-[3-[(2R)-2-methylpiperidin-1-yl]propylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide
CID 92870271
5-cyclopropyl-N-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46330081
5-[2-[2-(4-ethylpiperazin-1-yl)ethylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327870
N-(3-chlorophenyl)-3-piperidin-1-ylpropanamide chloride
CID 53313683
5-(2-methylpropyl)-N-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46330025
5-chloro-N-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 80618282
N-(3-fluorophenyl)-5-[[2-oxo-2-(2-piperidin-1-ylethylamino)ethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46320035

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(azepan-1-yl)propylamino]-2-oxoethyl]sulfanyl-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[2-[3-(azepan-1-yl)propylamino]-2-oxoethyl]sulfanyl-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 46327925) is 5-[2-[3-(azepan-1-yl)propylamino]-2-oxoethyl]sulfanyl-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[2-[3-(azepan-1-yl)propylamino]-2-oxoethyl]sulfanyl-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[2-[3-(azepan-1-yl)propylamino]-2-oxoethyl]sulfanyl-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide is O=C(CSc1nnc(C(=O)Nc2cccc(Cl)c2)s1)NCCCN1CCCCCC1.
What is the InChIKey of 5-[2-[3-(azepan-1-yl)propylamino]-2-oxoethyl]sulfanyl-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is DVMXMLNTWWXGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O2S2/c21-15-7-5-8-16(13-15)23-18(28)19-24-25-20(30-19)29-14-17(27)22-9-6-12-26-10-3-1-2-4-11-26/h5,7-8,13H,1-4,6,9-12,14H2,(H,22,27)(H,23,28).
What are the key properties of 5-[2-[3-(azepan-1-yl)propylamino]-2-oxoethyl]sulfanyl-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[2-[3-(azepan-1-yl)propylamino]-2-oxoethyl]sulfanyl-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 468.05 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(azepan-1-yl)propylamino]-2-oxoethyl]sulfanyl-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46327925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).