N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-chlorophenoxy)acetamide

C19H17ClN4O3S2 — CID 40833614

IUPACN-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-chlorophenoxy)acetamide
SMILESO=C(CSc1nnc(NC(=O)COc2ccc(Cl)cc2)s1)NCc1ccccc1
InChIInChI=1S/C19H17ClN4O3S2/c20-14-6-8-15(9-7-14)27-11-16(25)22-18-23-24-19(29-18)28-12-17(26)21-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,21,26)(H,22,23,25)
InChIKeyFXAFWILLBUXTAV-UHFFFAOYSA-N
MW448.96 g/mol
LogP3.62
Rot. Bonds9

About N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-chlorophenoxy)acetamide

N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-chlorophenoxy)acetamide (PubChem CID 40833614) has the molecular formula C19H17ClN4O3S2 and a molecular weight of 448.96 g/mol. Its IUPAC name is N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-chlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-chlorophenoxy)acetamide
PubChem CID40833614
Molecular FormulaC19H17ClN4O3S2
Molecular Weight448.96 g/mol
Exact Mass448.04
IUPAC NameN-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-chlorophenoxy)acetamide
SMILESO=C(CSc1nnc(NC(=O)COc2ccc(Cl)cc2)s1)NCc1ccccc1
InChIInChI=1S/C19H17ClN4O3S2/c20-14-6-8-15(9-7-14)27-11-16(25)22-18-23-24-19(29-18)28-12-17(26)21-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,21,26)(H,22,23,25)
InChIKeyFXAFWILLBUXTAV-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-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenoxyacetamide
CID 18561131
N-[5-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 4587943
2-(4-chlorophenoxy)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3310531
N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 6483839
N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 2294800
N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-chlorophenoxy)acetamide
CID 40833612
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2608166
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide
CID 7449010
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dichlorophenoxy)acetamide
CID 37027667
ethyl 4-[[2-[[5-[[2-(4-chlorophenoxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 4161044
2-(4-bromophenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 4699584
2-(4-chlorophenoxy)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3324341

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-chlorophenoxy)acetamide?
The IUPAC name of N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-chlorophenoxy)acetamide (CID 40833614) is N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-chlorophenoxy)acetamide.
What is the SMILES notation for N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-chlorophenoxy)acetamide?
The canonical SMILES for N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-chlorophenoxy)acetamide is O=C(CSc1nnc(NC(=O)COc2ccc(Cl)cc2)s1)NCc1ccccc1.
What is the InChIKey of N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-chlorophenoxy)acetamide?
The InChIKey is FXAFWILLBUXTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3S2/c20-14-6-8-15(9-7-14)27-11-16(25)22-18-23-24-19(29-18)28-12-17(26)21-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,21,26)(H,22,23,25).
What are the key properties of N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-chlorophenoxy)acetamide?
N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-chlorophenoxy)acetamide 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-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-chlorophenoxy)acetamide is sourced from PubChem (CID 40833614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).