N-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylthiophene-2-carboxamide

C18H18N4O2S3 — CID 121029479

IUPACN-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylthiophene-2-carboxamide
SMILESCc1cc(C)cc(NC(=O)CSc2nnc(NC(=O)c3cc(C)cs3)s2)c1
InChIInChI=1S/C18H18N4O2S3/c1-10-4-11(2)6-13(5-10)19-15(23)9-26-18-22-21-17(27-18)20-16(24)14-7-12(3)8-25-14/h4-8H,9H2,1-3H3,(H,19,23)(H,20,21,24)
InChIKeyGPLAIHBTNLHMOO-UHFFFAOYSA-N
MW418.57 g/mol
LogP4.51
Rot. Bonds6

About N-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylthiophene-2-carboxamide

N-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylthiophene-2-carboxamide (PubChem CID 121029479) has the molecular formula C18H18N4O2S3 and a molecular weight of 418.57 g/mol. Its IUPAC name is N-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylthiophene-2-carboxamide
PubChem CID121029479
Molecular FormulaC18H18N4O2S3
Molecular Weight418.57 g/mol
Exact Mass418.06
IUPAC NameN-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylthiophene-2-carboxamide
SMILESCc1cc(C)cc(NC(=O)CSc2nnc(NC(=O)c3cc(C)cs3)s2)c1
InChIInChI=1S/C18H18N4O2S3/c1-10-4-11(2)6-13(5-10)19-15(23)9-26-18-22-21-17(27-18)20-16(24)14-7-12(3)8-25-14/h4-8H,9H2,1-3H3,(H,19,23)(H,20,21,24)
InChIKeyGPLAIHBTNLHMOO-UHFFFAOYSA-N
XLogP4.51
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.51
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

4-methyl-N-[5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 121029532
4-methyl-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
CID 121029454
3-chloro-N-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3318891
N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide
CID 40832814
N-[5-[(3,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylthiophene-2-carboxamide
CID 121029575
2-chloro-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 4225827
N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 40833307
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 55375714
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 5149159
2-methyl-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3690413
3,5-dimethyl-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 44956540
N-(3,5-dimethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 2532387

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylthiophene-2-carboxamide?
The IUPAC name of N-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylthiophene-2-carboxamide (CID 121029479) is N-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylthiophene-2-carboxamide?
The canonical SMILES for N-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylthiophene-2-carboxamide is Cc1cc(C)cc(NC(=O)CSc2nnc(NC(=O)c3cc(C)cs3)s2)c1.
What is the InChIKey of N-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylthiophene-2-carboxamide?
The InChIKey is GPLAIHBTNLHMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S3/c1-10-4-11(2)6-13(5-10)19-15(23)9-26-18-22-21-17(27-18)20-16(24)14-7-12(3)8-25-14/h4-8H,9H2,1-3H3,(H,19,23)(H,20,21,24).
What are the key properties of N-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylthiophene-2-carboxamide?
N-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylthiophene-2-carboxamide has a molecular weight of 418.57 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 121029479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).