methyl (2S)-2-benzamido-2-[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]acetate

C19H18N4O4S — CID 39835345

IUPACmethyl (2S)-2-benzamido-2-[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]acetate
SMILESCOC(=O)[C@H](NC(=O)c1ccccc1)c1nnc(Nc2ccc(OC)cc2)s1
InChIInChI=1S/C19H18N4O4S/c1-26-14-10-8-13(9-11-14)20-19-23-22-17(28-19)15(18(25)27-2)21-16(24)12-6-4-3-5-7-12/h3-11,15H,1-2H3,(H,20,23)(H,21,24)/t15-/m1/s1
InChIKeyRHYBGFIYDLBCIR-OAHLLOKOSA-N
MW398.44 g/mol
LogP2.93
Rot. Bonds7

About methyl (2S)-2-benzamido-2-[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]acetate

methyl (2S)-2-benzamido-2-[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]acetate (PubChem CID 39835345) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is methyl (2S)-2-benzamido-2-[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-benzamido-2-[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]acetate
PubChem CID39835345
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Namemethyl (2S)-2-benzamido-2-[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]acetate
SMILESCOC(=O)[C@H](NC(=O)c1ccccc1)c1nnc(Nc2ccc(OC)cc2)s1
InChIInChI=1S/C19H18N4O4S/c1-26-14-10-8-13(9-11-14)20-19-23-22-17(28-19)15(18(25)27-2)21-16(24)12-6-4-3-5-7-12/h3-11,15H,1-2H3,(H,20,23)(H,21,24)/t15-/m1/s1
InChIKeyRHYBGFIYDLBCIR-OAHLLOKOSA-N
XLogP2.93
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-benzamido-2-[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]acetate with MolForge

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Related Compounds

N-[(1R)-2-amino-1-(5-anilino-1,3,4-thiadiazol-2-yl)-2-oxoethyl]-4-methylbenzamide
CID 95738669
N-(2-amino-2-oxo-1-phenylethyl)-4-methoxybenzamide
CID 51315270
N-[(S)-(5-anilino-1,3,4-thiadiazol-2-yl)-diethoxyphosphorylmethyl]benzamide
CID 39868584
(2R)-2-[(4-methoxybenzoyl)amino]-2-phenylacetate
CID 6948068
N-[5-[1-(4-methoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133201763
2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2617504
4-methoxy-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 1086863
methyl (2S)-2-benzamidopropanoate
CID 6364617
methyl (2R)-2-[5-[difluoro(phenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-[(4-methoxybenzoyl)amino]acetate
CID 51699894
methyl 2-[5-[difluoro(phenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-[(4-methoxybenzoyl)amino]acetate
CID 56726050
2-(4-methoxyanilino)-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
CID 3663502
ethyl 2-benzamido-5-[(4-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 2167737

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-benzamido-2-[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]acetate?
The IUPAC name of methyl (2S)-2-benzamido-2-[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]acetate (CID 39835345) is methyl (2S)-2-benzamido-2-[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]acetate.
What is the SMILES notation for methyl (2S)-2-benzamido-2-[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]acetate?
The canonical SMILES for methyl (2S)-2-benzamido-2-[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]acetate is COC(=O)[C@H](NC(=O)c1ccccc1)c1nnc(Nc2ccc(OC)cc2)s1.
What is the InChIKey of methyl (2S)-2-benzamido-2-[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]acetate?
The InChIKey is RHYBGFIYDLBCIR-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-26-14-10-8-13(9-11-14)20-19-23-22-17(28-19)15(18(25)27-2)21-16(24)12-6-4-3-5-7-12/h3-11,15H,1-2H3,(H,20,23)(H,21,24)/t15-/m1/s1.
What are the key properties of methyl (2S)-2-benzamido-2-[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]acetate?
methyl (2S)-2-benzamido-2-[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]acetate has a molecular weight of 398.44 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-benzamido-2-[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]acetate is sourced from PubChem (CID 39835345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).