methyl 2-chloro-5-[[2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate

C15H16ClN3O4S — CID 5023494

IUPACmethyl 2-chloro-5-[[2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)CSc2nnc(C(C)C)o2)ccc1Cl
InChIInChI=1S/C15H16ClN3O4S/c1-8(2)13-18-19-15(23-13)24-7-12(20)17-9-4-5-11(16)10(6-9)14(21)22-3/h4-6,8H,7H2,1-3H3,(H,17,20)
InChIKeyKYRRKTMEDFQZSB-UHFFFAOYSA-N
MW369.83 g/mol
LogP3.36
Rot. Bonds6

About methyl 2-chloro-5-[[2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate

methyl 2-chloro-5-[[2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 5023494) has the molecular formula C15H16ClN3O4S and a molecular weight of 369.83 g/mol. Its IUPAC name is methyl 2-chloro-5-[[2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID5023494
Molecular FormulaC15H16ClN3O4S
Molecular Weight369.83 g/mol
Exact Mass369.06
IUPAC Namemethyl 2-chloro-5-[[2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)CSc2nnc(C(C)C)o2)ccc1Cl
InChIInChI=1S/C15H16ClN3O4S/c1-8(2)13-18-19-15(23-13)24-7-12(20)17-9-4-5-11(16)10(6-9)14(21)22-3/h4-6,8H,7H2,1-3H3,(H,17,20)
InChIKeyKYRRKTMEDFQZSB-UHFFFAOYSA-N
XLogP3.36
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.83
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-chloro-5-[[2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(4-ethylphenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 5111587
N-[4-(difluoromethoxy)phenyl]-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 3939395
N-(2,3-dichlorophenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 28564153
N-(5-chloro-2-pyridinyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 3410471
N-(3-chloro-2-methylphenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4222281
methyl 2-chloro-5-[[2-(4-methylphenyl)sulfanylacetyl]amino]benzoate
CID 38238559
2-[(5-benzhydryl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 19060707
N-(3-bromo-4-chlorophenyl)-2-[[5-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126014068
N-(4-piperidin-1-ylphenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 3879975
methyl 5-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-2-fluorobenzoate
CID 3424078
2-[[5-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-2-ylacetamide
CID 126014777
N-(2-hydroxyphenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 3999454

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-chloro-5-[[2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate (CID 5023494) is methyl 2-chloro-5-[[2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[[2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[[2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate is COC(=O)c1cc(NC(=O)CSc2nnc(C(C)C)o2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[[2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is KYRRKTMEDFQZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O4S/c1-8(2)13-18-19-15(23-13)24-7-12(20)17-9-4-5-11(16)10(6-9)14(21)22-3/h4-6,8H,7H2,1-3H3,(H,17,20).
What are the key properties of methyl 2-chloro-5-[[2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
methyl 2-chloro-5-[[2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 369.83 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[[2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 5023494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).