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

C17H21N3O3S2 — CID 7163816

IUPACethyl 2-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate
SMILESCCOC(=O)CS[C@H](CC)C(=O)Nc1nnc(-c2cccc(C)c2)s1
InChIInChI=1S/C17H21N3O3S2/c1-4-13(24-10-14(21)23-5-2)15(22)18-17-20-19-16(25-17)12-8-6-7-11(3)9-12/h6-9,13H,4-5,10H2,1-3H3,(H,18,20,22)/t13-/m1/s1
InChIKeyFQAFVOZRBVPXIJ-CYBMUJFWSA-N
MW379.51 g/mol
LogP3.53
Rot. Bonds8

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

ethyl 2-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate (PubChem CID 7163816) has the molecular formula C17H21N3O3S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is ethyl 2-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate
PubChem CID7163816
Molecular FormulaC17H21N3O3S2
Molecular Weight379.51 g/mol
Exact Mass379.10
IUPAC Nameethyl 2-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate
SMILESCCOC(=O)CS[C@H](CC)C(=O)Nc1nnc(-c2cccc(C)c2)s1
InChIInChI=1S/C17H21N3O3S2/c1-4-13(24-10-14(21)23-5-2)15(22)18-17-20-19-16(25-17)12-8-6-7-11(3)9-12/h6-9,13H,4-5,10H2,1-3H3,(H,18,20,22)/t13-/m1/s1
InChIKeyFQAFVOZRBVPXIJ-CYBMUJFWSA-N
XLogP3.53
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 2-[1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylacetate
CID 16815345
ethyl 2-[(2S)-1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate
CID 7163803
ethyl 2-[2-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanylacetate
CID 7163724
N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylbutanamide
CID 16815394
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-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate
CID 5214878
ethyl 4-[[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoate
CID 42757638
methyl 2-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate
CID 3679744
2-acetamido-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 3926710
methyl 2-[(2R)-1-[[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate
CID 7163812
2-methyl-N-[1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]propanamide
CID 4117288
ethyl 2-[(2R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylacetate
CID 7163756

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate (CID 7163816) is ethyl 2-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate is CCOC(=O)CS[C@H](CC)C(=O)Nc1nnc(-c2cccc(C)c2)s1.
What is the InChIKey of ethyl 2-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate?
The InChIKey is FQAFVOZRBVPXIJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21N3O3S2/c1-4-13(24-10-14(21)23-5-2)15(22)18-17-20-19-16(25-17)12-8-6-7-11(3)9-12/h6-9,13H,4-5,10H2,1-3H3,(H,18,20,22)/t13-/m1/s1.
What are the key properties of ethyl 2-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate?
ethyl 2-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate has a molecular weight of 379.51 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate is sourced from PubChem (CID 7163816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).