N-(4-chlorophenyl)-2-methyl-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide

C17H15ClN4OS2 — CID 122190479

IUPACN-(4-chlorophenyl)-2-methyl-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
SMILESCC(CSc1nnc(-c2ccncc2)s1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN4OS2/c1-11(15(23)20-14-4-2-13(18)3-5-14)10-24-17-22-21-16(25-17)12-6-8-19-9-7-12/h2-9,11H,10H2,1H3,(H,20,23)
InChIKeyXLKSTADFLAUJCI-UHFFFAOYSA-N
MW390.92 g/mol
LogP4.62
Rot. Bonds6

About N-(4-chlorophenyl)-2-methyl-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide

N-(4-chlorophenyl)-2-methyl-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (PubChem CID 122190479) has the molecular formula C17H15ClN4OS2 and a molecular weight of 390.92 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-methyl-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-methyl-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
PubChem CID122190479
Molecular FormulaC17H15ClN4OS2
Molecular Weight390.92 g/mol
Exact Mass390.04
IUPAC NameN-(4-chlorophenyl)-2-methyl-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
SMILESCC(CSc1nnc(-c2ccncc2)s1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN4OS2/c1-11(15(23)20-14-4-2-13(18)3-5-14)10-24-17-22-21-16(25-17)12-6-8-19-9-7-12/h2-9,11H,10H2,1H3,(H,20,23)
InChIKeyXLKSTADFLAUJCI-UHFFFAOYSA-N
XLogP4.62
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.92
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-methyl-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The IUPAC name of N-(4-chlorophenyl)-2-methyl-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (CID 122190479) is N-(4-chlorophenyl)-2-methyl-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-methyl-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The canonical SMILES for N-(4-chlorophenyl)-2-methyl-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is CC(CSc1nnc(-c2ccncc2)s1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-methyl-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The InChIKey is XLKSTADFLAUJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4OS2/c1-11(15(23)20-14-4-2-13(18)3-5-14)10-24-17-22-21-16(25-17)12-6-8-19-9-7-12/h2-9,11H,10H2,1H3,(H,20,23).
What are the key properties of N-(4-chlorophenyl)-2-methyl-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
N-(4-chlorophenyl)-2-methyl-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide has a molecular weight of 390.92 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-methyl-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 122190479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).