methyl 2-[(2R)-1-[[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate

C16H19N3O3S2 — CID 7163812

IUPACmethyl 2-[(2R)-1-[[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate
SMILESCC[C@@H](SCC(=O)OC)C(=O)Nc1nnc(-c2ccccc2C)s1
InChIInChI=1S/C16H19N3O3S2/c1-4-12(23-9-13(20)22-3)14(21)17-16-19-18-15(24-16)11-8-6-5-7-10(11)2/h5-8,12H,4,9H2,1-3H3,(H,17,19,21)/t12-/m1/s1
InChIKeyWMAROIZWXTVKCJ-GFCCVEGCSA-N
MW365.48 g/mol
LogP3.14
Rot. Bonds7

About methyl 2-[(2R)-1-[[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate

methyl 2-[(2R)-1-[[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate (PubChem CID 7163812) has the molecular formula C16H19N3O3S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is methyl 2-[(2R)-1-[[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(2R)-1-[[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate
PubChem CID7163812
Molecular FormulaC16H19N3O3S2
Molecular Weight365.48 g/mol
Exact Mass365.09
IUPAC Namemethyl 2-[(2R)-1-[[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate
SMILESCC[C@@H](SCC(=O)OC)C(=O)Nc1nnc(-c2ccccc2C)s1
InChIInChI=1S/C16H19N3O3S2/c1-4-12(23-9-13(20)22-3)14(21)17-16-19-18-15(24-16)11-8-6-5-7-10(11)2/h5-8,12H,4,9H2,1-3H3,(H,17,19,21)/t12-/m1/s1
InChIKeyWMAROIZWXTVKCJ-GFCCVEGCSA-N
XLogP3.14
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(2R)-1-[[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate with MolForge

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Related Compounds

methyl 2-[(2S)-1-[[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylacetate
CID 7163764
ethyl 2-[(2R)-1-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate
CID 7121180
methyl 2-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate
CID 3679744
methyl 2-[(2R)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylacetate
CID 7163793
methyl 2-[1-[[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate
CID 5214878
ethyl 2-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate
CID 7163816
ethyl 2-[(2S)-1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate
CID 7163803
(2R)-2-bromo-3-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 7090631
methyl 2-[1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylacetate
CID 16815350
2-(4-methoxyphenyl)-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 5082553
(2R)-N-[5-(2,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylbutanamide
CID 7121205
N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 1451463

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R)-1-[[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate?
The IUPAC name of methyl 2-[(2R)-1-[[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate (CID 7163812) is methyl 2-[(2R)-1-[[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[(2R)-1-[[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[(2R)-1-[[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate is CC[C@@H](SCC(=O)OC)C(=O)Nc1nnc(-c2ccccc2C)s1.
What is the InChIKey of methyl 2-[(2R)-1-[[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate?
The InChIKey is WMAROIZWXTVKCJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H19N3O3S2/c1-4-12(23-9-13(20)22-3)14(21)17-16-19-18-15(24-16)11-8-6-5-7-10(11)2/h5-8,12H,4,9H2,1-3H3,(H,17,19,21)/t12-/m1/s1.
What are the key properties of methyl 2-[(2R)-1-[[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate?
methyl 2-[(2R)-1-[[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate has a molecular weight of 365.48 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R)-1-[[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate is sourced from PubChem (CID 7163812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).