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

C17H15ClN4OS2 — CID 122190469

IUPACN-[(4-chlorophenyl)methyl]-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
SMILESO=C(CCSc1nnc(-c2ccncc2)s1)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN4OS2/c18-14-3-1-12(2-4-14)11-20-15(23)7-10-24-17-22-21-16(25-17)13-5-8-19-9-6-13/h1-6,8-9H,7,10-11H2,(H,20,23)
InChIKeyDHXSMWHCVHSOCF-UHFFFAOYSA-N
MW390.92 g/mol
LogP4.05
Rot. Bonds7

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

N-[(4-chlorophenyl)methyl]-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (PubChem CID 122190469) has the molecular formula C17H15ClN4OS2 and a molecular weight of 390.92 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
PubChem CID122190469
Molecular FormulaC17H15ClN4OS2
Molecular Weight390.92 g/mol
Exact Mass390.04
IUPAC NameN-[(4-chlorophenyl)methyl]-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
SMILESO=C(CCSc1nnc(-c2ccncc2)s1)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN4OS2/c18-14-3-1-12(2-4-14)11-20-15(23)7-10-24-17-22-21-16(25-17)13-5-8-19-9-6-13/h1-6,8-9H,7,10-11H2,(H,20,23)
InChIKeyDHXSMWHCVHSOCF-UHFFFAOYSA-N
XLogP4.05
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.92
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-{5-[(2,6-Dichlorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}pyridine
CID 2731955
3-(4-Chlorobenzyl)-2-(3-pyridyl)-1,3-thiazolan-4-one
CID 2731954
4-{5-[(4-Chlorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}pyridine
CID 2731956
N-(4-methylphenyl)-2-{[5-(3-pyridinyl)-1,3,4-thiadiazol-2-yl]thio}acetamide
CID 1258949
N-Phenyl-2-(5-pyridin-4-yl-[1,3,4]thiadiazol-2-ylsulfanyl)-acetamide
CID 3163619
N-[(4-chlorophenyl)methyl]-2-(6-pyridin-2-ylpyridazin-3-yl)sulfanylacetamide
CID 7207502
N-benzyl-2-[[5-(4-pyridyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 122190379
N-(4-chlorophenyl)-2-[[5-(4-pyridyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 122190463
N-phenyl-3-[[5-(4-pyridyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 122190466
N-benzyl-3-[[5-(4-pyridyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 122190467
N-[(2-chlorophenyl)methyl]-3-[[5-(4-pyridyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 122190468
N-(2-chlorophenyl)-3-[[5-(4-pyridyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 122190470

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (CID 122190469) is N-[(4-chlorophenyl)methyl]-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is O=C(CCSc1nnc(-c2ccncc2)s1)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The InChIKey is DHXSMWHCVHSOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4OS2/c18-14-3-1-12(2-4-14)11-20-15(23)7-10-24-17-22-21-16(25-17)13-5-8-19-9-6-13/h1-6,8-9H,7,10-11H2,(H,20,23).
What are the key properties of N-[(4-chlorophenyl)methyl]-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
N-[(4-chlorophenyl)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 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 122190469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).