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

C20H19N5O4S2 — CID 23969400

IUPACN-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C)c(NC(=O)CSc2nnc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)s2)c1
InChIInChI=1S/C20H19N5O4S2/c1-11-4-5-12(2)15(8-11)21-17(26)10-30-20-24-23-19(31-20)22-18(27)14-7-6-13(3)16(9-14)25(28)29/h4-9H,10H2,1-3H3,(H,21,26)(H,22,23,27)
InChIKeyFKKFNBMWCYGZBL-UHFFFAOYSA-N
MW457.54 g/mol
LogP4.35
Rot. Bonds7

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

N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methyl-3-nitrobenzamide (PubChem CID 23969400) has the molecular formula C20H19N5O4S2 and a molecular weight of 457.54 g/mol. Its IUPAC name is N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methyl-3-nitrobenzamide
PubChem CID23969400
Molecular FormulaC20H19N5O4S2
Molecular Weight457.54 g/mol
Exact Mass457.09
IUPAC NameN-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C)c(NC(=O)CSc2nnc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)s2)c1
InChIInChI=1S/C20H19N5O4S2/c1-11-4-5-12(2)15(8-11)21-17(26)10-30-20-24-23-19(31-20)22-18(27)14-7-6-13(3)16(9-14)25(28)29/h4-9H,10H2,1-3H3,(H,21,26)(H,22,23,27)
InChIKeyFKKFNBMWCYGZBL-UHFFFAOYSA-N
XLogP4.35
TPSA127.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3574633
N-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methyl-3-nitrobenzamide
CID 40832417
N-(2,5-dimethylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 845504
N-(2,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 711333
N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methyl-3-nitrobenzamide
CID 40832436
ethyl 2-[[5-[(3-methyl-4-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 26176156
4-methyl-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 44957668
N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide
CID 4638620
N-(4-methyl-3-nitrophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2209290
3-methyl-4-nitro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 8003929
N-(2,5-dimethylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7798293
N-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 40833270

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methyl-3-nitrobenzamide (CID 23969400) is N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methyl-3-nitrobenzamide is Cc1ccc(C)c(NC(=O)CSc2nnc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)s2)c1.
What is the InChIKey of N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methyl-3-nitrobenzamide?
The InChIKey is FKKFNBMWCYGZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S2/c1-11-4-5-12(2)15(8-11)21-17(26)10-30-20-24-23-19(31-20)22-18(27)14-7-6-13(3)16(9-14)25(28)29/h4-9H,10H2,1-3H3,(H,21,26)(H,22,23,27).
What are the key properties of N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methyl-3-nitrobenzamide?
N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methyl-3-nitrobenzamide has a molecular weight of 457.54 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 23969400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).