ethyl 2-[[2-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate

C16H18N4O4S2 — CID 7191270

IUPACethyl 2-[[2-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nnc(NC(=O)c2ccc(C)cc2)s1
InChIInChI=1S/C16H18N4O4S2/c1-3-24-13(22)8-17-12(21)9-25-16-20-19-15(26-16)18-14(23)11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,17,21)(H,18,19,23)
InChIKeyQICJAPDRGJFGEK-UHFFFAOYSA-N
MW394.48 g/mol
LogP1.87
Rot. Bonds8

About ethyl 2-[[2-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate

ethyl 2-[[2-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate (PubChem CID 7191270) has the molecular formula C16H18N4O4S2 and a molecular weight of 394.48 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate
PubChem CID7191270
Molecular FormulaC16H18N4O4S2
Molecular Weight394.48 g/mol
Exact Mass394.08
IUPAC Nameethyl 2-[[2-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nnc(NC(=O)c2ccc(C)cc2)s1
InChIInChI=1S/C16H18N4O4S2/c1-3-24-13(22)8-17-12(21)9-25-16-20-19-15(26-16)18-14(23)11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,17,21)(H,18,19,23)
InChIKeyQICJAPDRGJFGEK-UHFFFAOYSA-N
XLogP1.87
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 51.87
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'}

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Related Compounds

N-(5-Cyclopropylcarbamoylmethylsulfanyl-[1,3,4]thiadiazol-2-yl)-3-methyl-benzamide
CID 1462698
N-(5-Cyclopentylcarbamoylmethylsulfanyl-[1,3,4]thiadiazol-2-yl)-2-fluoro-benzamide
CID 1470434
1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl N-(phenylcarbonyl)leucinate
CID 3973626
4-Methyl-N-[5-(morpholine-4-sulfonyl)-1,3,4-thiadiazol-2-YL]benzamide
CID 16017587
N-[5-[[2-keto-2-(tetrahydrofurfurylamino)ethyl]thio]-1,3,4-thiadiazol-2-yl]benzamide
CID 18561277
4-tert-butyl-N-[5-[[2-oxo-2-(2-oxolanylmethylamino)ethyl]thio]-1,3,4-thiadiazol-2-yl]benzamide
CID 24892231
2,6-difluoro-N-{5-[({[(oxolan-2-yl)methyl]carbamoyl}methyl)sulfanyl]-1,3,4-thiadiazol-2-yl}benzamide
CID 24892633
3,5-dimethyl-N-{5-[({[(oxolan-2-yl)methyl]carbamoyl}methyl)sulfanyl]-1,3,4-thiadiazol-2-yl}benzamide
CID 24892219
N-(5-Cyclopentylcarbamoylmethylsulfanyl-[1,3,4]thiadiazol-2-yl)-4-fluoro-benzamide
CID 1470435
N-(5-Cyclopentylcarbamoylmethylsulfanyl-[1,3,4]thiadiazol-2-yl)-benzamide
CID 1470512
N-(5-Cyclopentylcarbamoylmethylsulfanyl-[1,3,4]thiadiazol-2-yl)-3-fluoro-benzamide
CID 1470516
4-tert-butyl-N-[(2S)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 2083509

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate (CID 7191270) is ethyl 2-[[2-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate is CCOC(=O)CNC(=O)CSc1nnc(NC(=O)c2ccc(C)cc2)s1.
What is the InChIKey of ethyl 2-[[2-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate?
The InChIKey is QICJAPDRGJFGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S2/c1-3-24-13(22)8-17-12(21)9-25-16-20-19-15(26-16)18-14(23)11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,17,21)(H,18,19,23).
What are the key properties of ethyl 2-[[2-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate?
ethyl 2-[[2-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate has a molecular weight of 394.48 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate is sourced from PubChem (CID 7191270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).