[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C20H26ClN3O4S — CID 22829790

IUPAC[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCC(C)CCCC(C)NC(=O)COC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C20H26ClN3O4S/c1-13(2)5-4-6-14(3)22-17(25)11-27-18(26)12-29-20-24-23-19(28-20)15-7-9-16(21)10-8-15/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,22,25)
InChIKeyDLZWBJUUZNCZMI-UHFFFAOYSA-N
MW439.97 g/mol
LogP4.36
Rot. Bonds11

About [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 22829790) has the molecular formula C20H26ClN3O4S and a molecular weight of 439.97 g/mol. Its IUPAC name is [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Name[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID22829790
Molecular FormulaC20H26ClN3O4S
Molecular Weight439.97 g/mol
Exact Mass439.13
IUPAC Name[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCC(C)CCCC(C)NC(=O)COC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C20H26ClN3O4S/c1-13(2)5-4-6-14(3)22-17(25)11-27-18(26)12-29-20-24-23-19(28-20)15-7-9-16(21)10-8-15/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,22,25)
InChIKeyDLZWBJUUZNCZMI-UHFFFAOYSA-N
XLogP4.36
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.97
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-hydroxypropan-2-yl)acetamide
CID 78856959
N-[(2R)-butan-2-yl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7940518
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 7907076
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 98293859
[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 40910267
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-5-methylhexan-2-yl]acetamide
CID 8644349
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 4816557
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 8521320
N-[(2S)-butan-2-yl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7816308
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-octan-2-yl]acetamide
CID 8644351
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[1-(4-methylphenyl)propyl]acetamide
CID 4828679
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 1124859

Frequently Asked Questions

What is the IUPAC name of [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 22829790) is [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is CC(C)CCCC(C)NC(=O)COC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is DLZWBJUUZNCZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O4S/c1-13(2)5-4-6-14(3)22-17(25)11-27-18(26)12-29-20-24-23-19(28-20)15-7-9-16(21)10-8-15/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,22,25).
What are the key properties of [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 439.97 g/mol, XLogP of 4.36, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 22829790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).