N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-tert-butylbenzamide

C23H25N5O3S2 — CID 42448183

IUPACN-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-tert-butylbenzamide
SMILESCC(=O)Nc1cccc(NC(=O)CSc2nnc(NC(=O)c3ccc(C(C)(C)C)cc3)s2)c1
InChIInChI=1S/C23H25N5O3S2/c1-14(29)24-17-6-5-7-18(12-17)25-19(30)13-32-22-28-27-21(33-22)26-20(31)15-8-10-16(11-9-15)23(2,3)4/h5-12H,13H2,1-4H3,(H,24,29)(H,25,30)(H,26,27,31)
InChIKeyNSQIAHSSPAIXOT-UHFFFAOYSA-N
MW483.62 g/mol
LogP4.78
Rot. Bonds7

About N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-tert-butylbenzamide

N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-tert-butylbenzamide (PubChem CID 42448183) has the molecular formula C23H25N5O3S2 and a molecular weight of 483.62 g/mol. Its IUPAC name is N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-tert-butylbenzamide
PubChem CID42448183
Molecular FormulaC23H25N5O3S2
Molecular Weight483.62 g/mol
Exact Mass483.14
IUPAC NameN-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-tert-butylbenzamide
SMILESCC(=O)Nc1cccc(NC(=O)CSc2nnc(NC(=O)c3ccc(C(C)(C)C)cc3)s2)c1
InChIInChI=1S/C23H25N5O3S2/c1-14(29)24-17-6-5-7-18(12-17)25-19(30)13-32-22-28-27-21(33-22)26-20(31)15-8-10-16(11-9-15)23(2,3)4/h5-12H,13H2,1-4H3,(H,24,29)(H,25,30)(H,26,27,31)
InChIKeyNSQIAHSSPAIXOT-UHFFFAOYSA-N
XLogP4.78
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 54.78
H-Bond Donors ≤ 53
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

N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide
CID 40833665
4-tert-butyl-N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3381054
N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 40833256
4-methyl-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 18561267
N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide
CID 40832843
N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide
CID 40832814
4-bromo-N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832963
N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 40833307
3,4-dimethoxy-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 16825478
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 5187790
N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-diethoxybenzamide
CID 40833777
2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 55570119

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-tert-butylbenzamide?
The IUPAC name of N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-tert-butylbenzamide (CID 42448183) is N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-tert-butylbenzamide?
The canonical SMILES for N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-tert-butylbenzamide is CC(=O)Nc1cccc(NC(=O)CSc2nnc(NC(=O)c3ccc(C(C)(C)C)cc3)s2)c1.
What is the InChIKey of N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-tert-butylbenzamide?
The InChIKey is NSQIAHSSPAIXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S2/c1-14(29)24-17-6-5-7-18(12-17)25-19(30)13-32-22-28-27-21(33-22)26-20(31)15-8-10-16(11-9-15)23(2,3)4/h5-12H,13H2,1-4H3,(H,24,29)(H,25,30)(H,26,27,31).
What are the key properties of N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-tert-butylbenzamide?
N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-tert-butylbenzamide has a molecular weight of 483.62 g/mol, XLogP of 4.78, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-tert-butylbenzamide is sourced from PubChem (CID 42448183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).