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

C19H17ClN4O2S2 — CID 40833169

IUPACN-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
SMILESCc1ccc(NC(=O)CSc2nnc(NC(=O)Cc3ccccc3)s2)cc1Cl
InChIInChI=1S/C19H17ClN4O2S2/c1-12-7-8-14(10-15(12)20)21-17(26)11-27-19-24-23-18(28-19)22-16(25)9-13-5-3-2-4-6-13/h2-8,10H,9,11H2,1H3,(H,21,26)(H,22,23,25)
InChIKeyPCKWWKJXUAABEE-UHFFFAOYSA-N
MW432.96 g/mol
LogP4.41
Rot. Bonds7

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

N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (PubChem CID 40833169) has the molecular formula C19H17ClN4O2S2 and a molecular weight of 432.96 g/mol. Its IUPAC name is N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
PubChem CID40833169
Molecular FormulaC19H17ClN4O2S2
Molecular Weight432.96 g/mol
Exact Mass432.05
IUPAC NameN-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
SMILESCc1ccc(NC(=O)CSc2nnc(NC(=O)Cc3ccccc3)s2)cc1Cl
InChIInChI=1S/C19H17ClN4O2S2/c1-12-7-8-14(10-15(12)20)21-17(26)11-27-19-24-23-18(28-19)22-16(25)9-13-5-3-2-4-6-13/h2-8,10H,9,11H2,1H3,(H,21,26)(H,22,23,25)
InChIKeyPCKWWKJXUAABEE-UHFFFAOYSA-N
XLogP4.41
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.96
LogP ≤ 54.41
H-Bond Donors ≤ 52
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-(3-chloro-4-methylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7754303
N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 42448265
2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 27061853
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 3424280
N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 40833275
N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 7191195
N-(3,4-dichlorophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23821210
N-[5-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 1017242
N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 7096138
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 8000000
N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 40833307
N-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 1462674

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?
The IUPAC name of N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (CID 40833169) is N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenylacetamide.
What is the SMILES notation for N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?
The canonical SMILES for N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is Cc1ccc(NC(=O)CSc2nnc(NC(=O)Cc3ccccc3)s2)cc1Cl.
What is the InChIKey of N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?
The InChIKey is PCKWWKJXUAABEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2S2/c1-12-7-8-14(10-15(12)20)21-17(26)11-27-19-24-23-18(28-19)22-16(25)9-13-5-3-2-4-6-13/h2-8,10H,9,11H2,1H3,(H,21,26)(H,22,23,25).
What are the key properties of N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?
N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenylacetamide has a molecular weight of 432.96 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is sourced from PubChem (CID 40833169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).