[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate

C23H24N2O3S2 — CID 30392698

IUPAC[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
SMILESCC(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccc(SCc2cscn2)cc1
InChIInChI=1S/C23H24N2O3S2/c1-17(2)25(12-18-6-4-3-5-7-18)22(26)13-28-23(27)19-8-10-21(11-9-19)30-15-20-14-29-16-24-20/h3-11,14,16-17H,12-13,15H2,1-2H3
InChIKeyCKSZCLVLUREMCS-UHFFFAOYSA-N
MW440.59 g/mol
LogP5.03
Rot. Bonds9

About [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate

[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate (PubChem CID 30392698) has the molecular formula C23H24N2O3S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate.

Molecular Properties

Compound Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
PubChem CID30392698
Molecular FormulaC23H24N2O3S2
Molecular Weight440.59 g/mol
Exact Mass440.12
IUPAC Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
SMILESCC(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccc(SCc2cscn2)cc1
InChIInChI=1S/C23H24N2O3S2/c1-17(2)25(12-18-6-4-3-5-7-18)22(26)13-28-23(27)19-8-10-21(11-9-19)30-15-20-14-29-16-24-20/h3-11,14,16-17H,12-13,15H2,1-2H3
InChIKeyCKSZCLVLUREMCS-UHFFFAOYSA-N
XLogP5.03
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate with MolForge

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Related Compounds

[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 43046911
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 30604792
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2099680
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-phenoxybenzoate
CID 2511443
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
CID 2630730
[2-[benzyl(methyl)amino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 2119073
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18170167
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 8013484
benzyl 4-(1,3-thiazol-4-ylmethoxy)benzoate
CID 86907808
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 16538908
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 42968222
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 46671041

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate (CID 30392698) is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate.
What is the SMILES notation for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The canonical SMILES for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate is CC(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccc(SCc2cscn2)cc1.
What is the InChIKey of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The InChIKey is CKSZCLVLUREMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S2/c1-17(2)25(12-18-6-4-3-5-7-18)22(26)13-28-23(27)19-8-10-21(11-9-19)30-15-20-14-29-16-24-20/h3-11,14,16-17H,12-13,15H2,1-2H3.
What are the key properties of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate has a molecular weight of 440.59 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate is sourced from PubChem (CID 30392698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).