2-(4-chloro-3-methylphenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide

C20H18ClN3O3S2 — CID 4699622

IUPAC2-(4-chloro-3-methylphenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCc1cc(OC(C)C(=O)Nc2nnc(SCC(=O)c3ccccc3)s2)ccc1Cl
InChIInChI=1S/C20H18ClN3O3S2/c1-12-10-15(8-9-16(12)21)27-13(2)18(26)22-19-23-24-20(29-19)28-11-17(25)14-6-4-3-5-7-14/h3-10,13H,11H2,1-2H3,(H,22,23,26)
InChIKeyKKQLRFVFIGOZTD-UHFFFAOYSA-N
MW447.97 g/mol
LogP4.88
Rot. Bonds8

About 2-(4-chloro-3-methylphenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide

2-(4-chloro-3-methylphenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 4699622) has the molecular formula C20H18ClN3O3S2 and a molecular weight of 447.97 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID4699622
Molecular FormulaC20H18ClN3O3S2
Molecular Weight447.97 g/mol
Exact Mass447.05
IUPAC Name2-(4-chloro-3-methylphenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCc1cc(OC(C)C(=O)Nc2nnc(SCC(=O)c3ccccc3)s2)ccc1Cl
InChIInChI=1S/C20H18ClN3O3S2/c1-12-10-15(8-9-16(12)21)27-13(2)18(26)22-19-23-24-20(29-19)28-11-17(25)14-6-4-3-5-7-14/h3-10,13H,11H2,1-2H3,(H,22,23,26)
InChIKeyKKQLRFVFIGOZTD-UHFFFAOYSA-N
XLogP4.88
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 54.88
H-Bond Donors ≤ 51
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

2-(3,5-dimethylphenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 4699625
(2S)-2-(4-chloro-3-methylphenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 98845876
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dimethylphenoxy)propanamide
CID 133235510
2-(4-chloro-3-methylphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 2992863
N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-2-(4-chloro-3-methylphenoxy)propanamide
CID 55851834
1-(3,4-dichlorophenyl)-3-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 41017460
N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 4237759
(2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)propanamide
CID 8800594
(2R)-2-(4-chlorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100584231
2-(4-chloro-3-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133219396
N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 4276006
(2S)-2-(4-chlorophenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100772933

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (CID 4699622) is 2-(4-chloro-3-methylphenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is Cc1cc(OC(C)C(=O)Nc2nnc(SCC(=O)c3ccccc3)s2)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is KKQLRFVFIGOZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3S2/c1-12-10-15(8-9-16(12)21)27-13(2)18(26)22-19-23-24-20(29-19)28-11-17(25)14-6-4-3-5-7-14/h3-10,13H,11H2,1-2H3,(H,22,23,26).
What are the key properties of 2-(4-chloro-3-methylphenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
2-(4-chloro-3-methylphenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 447.97 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 4699622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).