N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenoxyacetamide

C19H17ClN4O3S2 — CID 18561131

IUPACN-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenoxyacetamide
SMILESO=C(CSc1nnc(NC(=O)COc2ccccc2)s1)NCc1ccccc1Cl
InChIInChI=1S/C19H17ClN4O3S2/c20-15-9-5-4-6-13(15)10-21-17(26)12-28-19-24-23-18(29-19)22-16(25)11-27-14-7-2-1-3-8-14/h1-9H,10-12H2,(H,21,26)(H,22,23,25)
InChIKeyKVUAGCXFQJDJHT-UHFFFAOYSA-N
MW448.96 g/mol
LogP3.62
Rot. Bonds9

About N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenoxyacetamide

N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenoxyacetamide (PubChem CID 18561131) has the molecular formula C19H17ClN4O3S2 and a molecular weight of 448.96 g/mol. Its IUPAC name is N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenoxyacetamide
PubChem CID18561131
Molecular FormulaC19H17ClN4O3S2
Molecular Weight448.96 g/mol
Exact Mass448.04
IUPAC NameN-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenoxyacetamide
SMILESO=C(CSc1nnc(NC(=O)COc2ccccc2)s1)NCc1ccccc1Cl
InChIInChI=1S/C19H17ClN4O3S2/c20-15-9-5-4-6-13(15)10-21-17(26)12-28-19-24-23-18(29-19)22-16(25)11-27-14-7-2-1-3-8-14/h1-9H,10-12H2,(H,21,26)(H,22,23,25)
InChIKeyKVUAGCXFQJDJHT-UHFFFAOYSA-N
XLogP3.62
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.96
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-chlorophenoxy)acetamide
CID 40833614
4-butoxy-N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 44956727
N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenoxy)acetamide
CID 3304160
N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 40833310
N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 121029637
2-(4-chloro-3,5-dimethylphenoxy)-N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3308959
2-phenoxy-N-[5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 42805732
N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 121030060
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-phenoxyacetamide
CID 754569
2-(4-bromophenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 4699584
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dichlorophenoxy)acetamide
CID 37027667
N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 40832408

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenoxyacetamide?
The IUPAC name of N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenoxyacetamide (CID 18561131) is N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenoxyacetamide.
What is the SMILES notation for N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenoxyacetamide?
The canonical SMILES for N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenoxyacetamide is O=C(CSc1nnc(NC(=O)COc2ccccc2)s1)NCc1ccccc1Cl.
What is the InChIKey of N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenoxyacetamide?
The InChIKey is KVUAGCXFQJDJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3S2/c20-15-9-5-4-6-13(15)10-21-17(26)12-28-19-24-23-18(29-19)22-16(25)11-27-14-7-2-1-3-8-14/h1-9H,10-12H2,(H,21,26)(H,22,23,25).
What are the key properties of N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenoxyacetamide?
N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenoxyacetamide has a molecular weight of 448.96 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenoxyacetamide is sourced from PubChem (CID 18561131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).