N-(3-chloro-4-methylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C18H17ClN4OS2 — CID 7754303

IUPACN-(3-chloro-4-methylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(Nc2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)s2)cc1
InChIInChI=1S/C18H17ClN4OS2/c1-11-3-6-13(7-4-11)21-17-22-23-18(26-17)25-10-16(24)20-14-8-5-12(2)15(19)9-14/h3-9H,10H2,1-2H3,(H,20,24)(H,21,22)
InChIKeyIJSQPKSUOVXOCU-UHFFFAOYSA-N
MW404.95 g/mol
LogP5.28
Rot. Bonds6

About N-(3-chloro-4-methylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(3-chloro-4-methylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 7754303) has the molecular formula C18H17ClN4OS2 and a molecular weight of 404.95 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID7754303
Molecular FormulaC18H17ClN4OS2
Molecular Weight404.95 g/mol
Exact Mass404.05
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(Nc2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)s2)cc1
InChIInChI=1S/C18H17ClN4OS2/c1-11-3-6-13(7-4-11)21-17-22-23-18(26-17)25-10-16(24)20-14-8-5-12(2)15(19)9-14/h3-9H,10H2,1-2H3,(H,20,24)(H,21,22)
InChIKeyIJSQPKSUOVXOCU-UHFFFAOYSA-N
XLogP5.28
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.95
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dichlorophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23821210
2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 27061853
N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 40833169
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 3424280
N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 40833307
N-(3,5-difluorophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 134042063
N-(4-fluorophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8874034
N-(3-bromophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23856029
N-(5-chloro-2-fluorophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7754210
N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 42448265
N-(5-chloro-2,4-dimethoxyphenyl)-2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 24572404
N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 55467963

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 7754303) is N-(3-chloro-4-methylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is Cc1ccc(Nc2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)s2)cc1.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is IJSQPKSUOVXOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4OS2/c1-11-3-6-13(7-4-11)21-17-22-23-18(26-17)25-10-16(24)20-14-8-5-12(2)15(19)9-14/h3-9H,10H2,1-2H3,(H,20,24)(H,21,22).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(3-chloro-4-methylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 404.95 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 7754303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).