N-(4-chlorophenyl)-5-[2-oxo-2-(3-piperidin-1-ylpropylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide

C19H24ClN5O2S2 — CID 46327751

IUPACN-(4-chlorophenyl)-5-[2-oxo-2-(3-piperidin-1-ylpropylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(CSc1nnc(C(=O)Nc2ccc(Cl)cc2)s1)NCCCN1CCCCC1
InChIInChI=1S/C19H24ClN5O2S2/c20-14-5-7-15(8-6-14)22-17(27)18-23-24-19(29-18)28-13-16(26)21-9-4-12-25-10-2-1-3-11-25/h5-8H,1-4,9-13H2,(H,21,26)(H,22,27)
InChIKeyDCWFIBAKNHCFLA-UHFFFAOYSA-N
MW454.02 g/mol
LogP3.53
Rot. Bonds9

About N-(4-chlorophenyl)-5-[2-oxo-2-(3-piperidin-1-ylpropylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide

N-(4-chlorophenyl)-5-[2-oxo-2-(3-piperidin-1-ylpropylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46327751) has the molecular formula C19H24ClN5O2S2 and a molecular weight of 454.02 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-[2-oxo-2-(3-piperidin-1-ylpropylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-5-[2-oxo-2-(3-piperidin-1-ylpropylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID46327751
Molecular FormulaC19H24ClN5O2S2
Molecular Weight454.02 g/mol
Exact Mass453.11
IUPAC NameN-(4-chlorophenyl)-5-[2-oxo-2-(3-piperidin-1-ylpropylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(CSc1nnc(C(=O)Nc2ccc(Cl)cc2)s1)NCCCN1CCCCC1
InChIInChI=1S/C19H24ClN5O2S2/c20-14-5-7-15(8-6-14)22-17(27)18-23-24-19(29-18)28-13-16(26)21-9-4-12-25-10-2-1-3-11-25/h5-8H,1-4,9-13H2,(H,21,26)(H,22,27)
InChIKeyDCWFIBAKNHCFLA-UHFFFAOYSA-N
XLogP3.53
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.02
LogP ≤ 53.53
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

5-[2-[3-(azepan-1-yl)propylamino]-2-oxoethyl]sulfanyl-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327925
N-(4-methylphenyl)-5-[2-[3-[(2R)-2-methylpiperidin-1-yl]propylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide
CID 92870271
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
5-[2-[2-(4-ethylpiperazin-1-yl)ethylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327870
5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327774
5-[(4-chlorophenoxy)methyl]-N-[4-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332576
N-(4-chlorophenyl)-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide
CID 46327715
N-(4-chlorophenyl)-2-(3-pyrrolidin-1-ylpropylamino)acetamide
CID 60673794
N-(3-chlorophenyl)-5-[4-oxo-4-(2-pyrrolidin-1-ylethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide
CID 46320261
5-[[2-[2-(azepan-1-yl)ethylamino]-2-oxoethyl]sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46319422
5-[2-(cycloheptylamino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327775
5-[3-[2-(azepan-1-yl)ethylamino]-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354640

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-5-[2-oxo-2-(3-piperidin-1-ylpropylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-5-[2-oxo-2-(3-piperidin-1-ylpropylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide (CID 46327751) is N-(4-chlorophenyl)-5-[2-oxo-2-(3-piperidin-1-ylpropylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-5-[2-oxo-2-(3-piperidin-1-ylpropylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-5-[2-oxo-2-(3-piperidin-1-ylpropylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide is O=C(CSc1nnc(C(=O)Nc2ccc(Cl)cc2)s1)NCCCN1CCCCC1.
What is the InChIKey of N-(4-chlorophenyl)-5-[2-oxo-2-(3-piperidin-1-ylpropylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is DCWFIBAKNHCFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O2S2/c20-14-5-7-15(8-6-14)22-17(27)18-23-24-19(29-18)28-13-16(26)21-9-4-12-25-10-2-1-3-11-25/h5-8H,1-4,9-13H2,(H,21,26)(H,22,27).
What are the key properties of N-(4-chlorophenyl)-5-[2-oxo-2-(3-piperidin-1-ylpropylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide?
N-(4-chlorophenyl)-5-[2-oxo-2-(3-piperidin-1-ylpropylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 454.02 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-5-[2-oxo-2-(3-piperidin-1-ylpropylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46327751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).