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

C16H12Cl2N4OS2 — CID 122190473

IUPACN-(2,4-dichlorophenyl)-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
SMILESO=C(CCSc1nnc(-c2ccncc2)s1)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H12Cl2N4OS2/c17-11-1-2-13(12(18)9-11)20-14(23)5-8-24-16-22-21-15(25-16)10-3-6-19-7-4-10/h1-4,6-7,9H,5,8H2,(H,20,23)
InChIKeyJRJCIWVFRGXNOD-UHFFFAOYSA-N
MW411.34 g/mol
LogP5.03
Rot. Bonds6

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

N-(2,4-dichlorophenyl)-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (PubChem CID 122190473) has the molecular formula C16H12Cl2N4OS2 and a molecular weight of 411.34 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
PubChem CID122190473
Molecular FormulaC16H12Cl2N4OS2
Molecular Weight411.34 g/mol
Exact Mass409.98
IUPAC NameN-(2,4-dichlorophenyl)-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
SMILESO=C(CCSc1nnc(-c2ccncc2)s1)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H12Cl2N4OS2/c17-11-1-2-13(12(18)9-11)20-14(23)5-8-24-16-22-21-15(25-16)10-3-6-19-7-4-10/h1-4,6-7,9H,5,8H2,(H,20,23)
InChIKeyJRJCIWVFRGXNOD-UHFFFAOYSA-N
XLogP5.03
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.34
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The IUPAC name of N-(2,4-dichlorophenyl)-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (CID 122190473) is N-(2,4-dichlorophenyl)-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is O=C(CCSc1nnc(-c2ccncc2)s1)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of N-(2,4-dichlorophenyl)-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The InChIKey is JRJCIWVFRGXNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N4OS2/c17-11-1-2-13(12(18)9-11)20-14(23)5-8-24-16-22-21-15(25-16)10-3-6-19-7-4-10/h1-4,6-7,9H,5,8H2,(H,20,23).
What are the key properties of N-(2,4-dichlorophenyl)-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
N-(2,4-dichlorophenyl)-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide has a molecular weight of 411.34 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 122190473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).