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

C14H14ClN3O2S2 — CID 4237759

IUPACN-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nnc(SCC(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C14H14ClN3O2S2/c1-8(2)12(20)16-13-17-18-14(22-13)21-7-11(19)9-3-5-10(15)6-4-9/h3-6,8H,7H2,1-2H3,(H,16,17,20)
InChIKeyIHSCPHXLKKBCKY-UHFFFAOYSA-N
MW355.87 g/mol
LogP3.76
Rot. Bonds6

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

N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide (PubChem CID 4237759) has the molecular formula C14H14ClN3O2S2 and a molecular weight of 355.87 g/mol. Its IUPAC name is N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
PubChem CID4237759
Molecular FormulaC14H14ClN3O2S2
Molecular Weight355.87 g/mol
Exact Mass355.02
IUPAC NameN-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nnc(SCC(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C14H14ClN3O2S2/c1-8(2)12(20)16-13-17-18-14(22-13)21-7-11(19)9-3-5-10(15)6-4-9/h3-6,8H,7H2,1-2H3,(H,16,17,20)
InChIKeyIHSCPHXLKKBCKY-UHFFFAOYSA-N
XLogP3.76
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 42805654
4-chloro-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 15945077
N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 7940124
N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 17308356
3-chloro-N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 42805458
N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 12508301
2-(4-chloro-3-methylphenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 4699622
N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 4276006
N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 17308400
(2R)-2-(4-chlorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100584231
(E)-3-(2,4-dichlorophenyl)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 6192126
2-(3,5-dimethylphenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 4699625

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The IUPAC name of N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide (CID 4237759) is N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nnc(SCC(=O)c2ccc(Cl)cc2)s1.
What is the InChIKey of N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The InChIKey is IHSCPHXLKKBCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2S2/c1-8(2)12(20)16-13-17-18-14(22-13)21-7-11(19)9-3-5-10(15)6-4-9/h3-6,8H,7H2,1-2H3,(H,16,17,20).
What are the key properties of N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide has a molecular weight of 355.87 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide is sourced from PubChem (CID 4237759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).