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

C17H14ClN5O2S2 — CID 46327715

IUPACN-(4-chlorophenyl)-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(CSc1nnc(C(=O)Nc2ccc(Cl)cc2)s1)NCc1cccnc1
InChIInChI=1S/C17H14ClN5O2S2/c18-12-3-5-13(6-4-12)21-15(25)16-22-23-17(27-16)26-10-14(24)20-9-11-2-1-7-19-8-11/h1-8H,9-10H2,(H,20,24)(H,21,25)
InChIKeyHWAJHUJUNXCTNM-UHFFFAOYSA-N
MW419.92 g/mol
LogP3.25
Rot. Bonds7

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

N-(4-chlorophenyl)-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46327715) has the molecular formula C17H14ClN5O2S2 and a molecular weight of 419.92 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID46327715
Molecular FormulaC17H14ClN5O2S2
Molecular Weight419.92 g/mol
Exact Mass419.03
IUPAC NameN-(4-chlorophenyl)-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(CSc1nnc(C(=O)Nc2ccc(Cl)cc2)s1)NCc1cccnc1
InChIInChI=1S/C17H14ClN5O2S2/c18-12-3-5-13(6-4-12)21-15(25)16-22-23-17(27-16)26-10-14(24)20-9-11-2-1-7-19-8-11/h1-8H,9-10H2,(H,20,24)(H,21,25)
InChIKeyHWAJHUJUNXCTNM-UHFFFAOYSA-N
XLogP3.25
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.92
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327774
5-[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanyl-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46327993
N-(3-chlorophenyl)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide
CID 46327912
N-(4-chlorophenyl)-5-[2-oxo-2-(3-piperidin-1-ylpropylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide
CID 46327751
N'-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)oxamide
CID 2244301
5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46327945
5-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327859
5-[(4-chlorophenoxy)methyl]-N-[3-(pyridin-3-ylmethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332178
2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 16899145
N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-chlorophenoxy)acetamide
CID 40833614
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 30340501
N-(4-fluorophenyl)-5-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide
CID 46327812

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide (CID 46327715) is N-(4-chlorophenyl)-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide is O=C(CSc1nnc(C(=O)Nc2ccc(Cl)cc2)s1)NCc1cccnc1.
What is the InChIKey of N-(4-chlorophenyl)-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is HWAJHUJUNXCTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O2S2/c18-12-3-5-13(6-4-12)21-15(25)16-22-23-17(27-16)26-10-14(24)20-9-11-2-1-7-19-8-11/h1-8H,9-10H2,(H,20,24)(H,21,25).
What are the key properties of N-(4-chlorophenyl)-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide?
N-(4-chlorophenyl)-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 419.92 g/mol, XLogP of 3.25, 7 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-(pyridin-3-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46327715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).