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

C21H18N6O3S2 — CID 17354737

IUPACN-[5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanamide
SMILESCc1ccc(C(=O)CSc2nnc(NC(=O)CCc3nc(-c4ccccn4)no3)s2)cc1
InChIInChI=1S/C21H18N6O3S2/c1-13-5-7-14(8-6-13)16(28)12-31-21-26-25-20(32-21)23-17(29)9-10-18-24-19(27-30-18)15-4-2-3-11-22-15/h2-8,11H,9-10,12H2,1H3,(H,23,25,29)
InChIKeyYFMMBVAUMGWGJU-UHFFFAOYSA-N
MW466.55 g/mol
LogP3.84
Rot. Bonds9

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

N-[5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanamide (PubChem CID 17354737) has the molecular formula C21H18N6O3S2 and a molecular weight of 466.55 g/mol. Its IUPAC name is N-[5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanamide.

Molecular Properties

Compound NameN-[5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanamide
PubChem CID17354737
Molecular FormulaC21H18N6O3S2
Molecular Weight466.55 g/mol
Exact Mass466.09
IUPAC NameN-[5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanamide
SMILESCc1ccc(C(=O)CSc2nnc(NC(=O)CCc3nc(-c4ccccn4)no3)s2)cc1
InChIInChI=1S/C21H18N6O3S2/c1-13-5-7-14(8-6-13)16(28)12-31-21-26-25-20(32-21)23-17(29)9-10-18-24-19(27-30-18)15-4-2-3-11-22-15/h2-8,11H,9-10,12H2,1H3,(H,23,25,29)
InChIKeyYFMMBVAUMGWGJU-UHFFFAOYSA-N
XLogP3.84
TPSA123.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-pyridin-2-yl-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanamide
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4-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]benzamide
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N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 16566411
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 17344209
N-methylsulfonyl-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 47269714
N-(4-propan-2-ylphenyl)-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanamide
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N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
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N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 17354689
N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
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N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 78869662
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanamide?
The IUPAC name of N-[5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanamide (CID 17354737) is N-[5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanamide.
What is the SMILES notation for N-[5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanamide?
The canonical SMILES for N-[5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanamide is Cc1ccc(C(=O)CSc2nnc(NC(=O)CCc3nc(-c4ccccn4)no3)s2)cc1.
What is the InChIKey of N-[5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanamide?
The InChIKey is YFMMBVAUMGWGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O3S2/c1-13-5-7-14(8-6-13)16(28)12-31-21-26-25-20(32-21)23-17(29)9-10-18-24-19(27-30-18)15-4-2-3-11-22-15/h2-8,11H,9-10,12H2,1H3,(H,23,25,29).
What are the key properties of N-[5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanamide?
N-[5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanamide has a molecular weight of 466.55 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanamide is sourced from PubChem (CID 17354737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).