methyl 4-[[5-[[2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate

C20H23N3O3S2 — CID 50935633

IUPACmethyl 4-[[5-[[2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnc(NC(=O)C[C@@H]3C[C@@H]4CC[C@H]3C4)s2)cc1
InChIInChI=1S/C20H23N3O3S2/c1-26-18(25)14-5-2-12(3-6-14)11-27-20-23-22-19(28-20)21-17(24)10-16-9-13-4-7-15(16)8-13/h2-3,5-6,13,15-16H,4,7-11H2,1H3,(H,21,22,24)/t13-,15+,16+/m1/s1
InChIKeyBWFOMHCALPQOFW-KBMXLJTQSA-N
MW417.56 g/mol
LogP4.38
Rot. Bonds7

About methyl 4-[[5-[[2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate

methyl 4-[[5-[[2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate (PubChem CID 50935633) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is methyl 4-[[5-[[2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[[2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
PubChem CID50935633
Molecular FormulaC20H23N3O3S2
Molecular Weight417.56 g/mol
Exact Mass417.12
IUPAC Namemethyl 4-[[5-[[2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnc(NC(=O)C[C@@H]3C[C@@H]4CC[C@H]3C4)s2)cc1
InChIInChI=1S/C20H23N3O3S2/c1-26-18(25)14-5-2-12(3-6-14)11-27-20-23-22-19(28-20)21-17(24)10-16-9-13-4-7-15(16)8-13/h2-3,5-6,13,15-16H,4,7-11H2,1H3,(H,21,22,24)/t13-,15+,16+/m1/s1
InChIKeyBWFOMHCALPQOFW-KBMXLJTQSA-N
XLogP4.38
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[[5-[[2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate with MolForge

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Related Compounds

methyl 4-[[5-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 7729214
methyl 4-[[5-(cyclohexanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4989089
methyl 4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]benzoate
CID 43404005
methyl 4-[[5-[[(2S)-oxolane-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 2120394
methyl 4-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4812449
methyl 4-[[5-(acetylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 2412832
methyl 4-[[5-[[2-(3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4810929
methyl 4-[[5-[(5-methylthiophene-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4812447
methyl 4-[[5-[(3,4-dimethylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 7944071
methyl 4-[[5-[(3-methylthiophene-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 7944051
methyl 4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 2617454
methyl 4-[[5-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 2422036

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[[2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[[5-[[2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate (CID 50935633) is methyl 4-[[5-[[2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[5-[[2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[[5-[[2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nnc(NC(=O)C[C@@H]3C[C@@H]4CC[C@H]3C4)s2)cc1.
What is the InChIKey of methyl 4-[[5-[[2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?
The InChIKey is BWFOMHCALPQOFW-KBMXLJTQSA-N. The full InChI is InChI=1S/C20H23N3O3S2/c1-26-18(25)14-5-2-12(3-6-14)11-27-20-23-22-19(28-20)21-17(24)10-16-9-13-4-7-15(16)8-13/h2-3,5-6,13,15-16H,4,7-11H2,1H3,(H,21,22,24)/t13-,15+,16+/m1/s1.
What are the key properties of methyl 4-[[5-[[2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?
methyl 4-[[5-[[2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate has a molecular weight of 417.56 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[[2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 50935633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).