[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate

C26H29N3O3S2 — CID 16610843

IUPAC[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
SMILESCc1csc(SCc2ccccc2C(=O)OCC(=O)NC2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C26H29N3O3S2/c1-19-17-33-26(27-19)34-18-21-9-5-6-10-23(21)25(31)32-16-24(30)28-22-11-13-29(14-12-22)15-20-7-3-2-4-8-20/h2-10,17,22H,11-16,18H2,1H3,(H,28,30)
InChIKeyIVUXTQJRLDBGMV-UHFFFAOYSA-N
MW495.67 g/mol
LogP4.68
Rot. Bonds9

About [2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate

[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate (PubChem CID 16610843) has the molecular formula C26H29N3O3S2 and a molecular weight of 495.67 g/mol. Its IUPAC name is [2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Name[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
PubChem CID16610843
Molecular FormulaC26H29N3O3S2
Molecular Weight495.67 g/mol
Exact Mass495.17
IUPAC Name[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
SMILESCc1csc(SCc2ccccc2C(=O)OCC(=O)NC2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C26H29N3O3S2/c1-19-17-33-26(27-19)34-18-21-9-5-6-10-23(21)25(31)32-16-24(30)28-22-11-13-29(14-12-22)15-20-7-3-2-4-8-20/h2-10,17,22H,11-16,18H2,1H3,(H,28,30)
InChIKeyIVUXTQJRLDBGMV-UHFFFAOYSA-N
XLogP4.68
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.67
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate with MolForge

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Related Compounds

[2-(benzylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 16513087
[2-(tert-butylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 7362116
[2-(cyclopropylamino)-2-oxoethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate
CID 7805105
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 16513127
N-(1-benzylpiperidin-4-yl)-2-methoxyacetamide
CID 836236
[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl] 3-aminobenzoate
CID 23744527
[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl] 4-formylbenzoate
CID 16611260
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-benzylbenzoate
CID 7809504
(2S)-N-(1-benzylpiperidin-4-yl)-2-methoxy-2-phenylacetamide
CID 118547816
N-(1-benzylpiperidin-4-yl)-2-methoxy-2-phenylacetamide
CID 123647467
(1-amino-1-oxopropan-2-yl) 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 18080436
(2,5-dimethylphenyl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 7362164

Frequently Asked Questions

What is the IUPAC name of [2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of [2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate (CID 16610843) is [2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for [2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for [2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate is Cc1csc(SCc2ccccc2C(=O)OCC(=O)NC2CCN(Cc3ccccc3)CC2)n1.
What is the InChIKey of [2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate?
The InChIKey is IVUXTQJRLDBGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S2/c1-19-17-33-26(27-19)34-18-21-9-5-6-10-23(21)25(31)32-16-24(30)28-22-11-13-29(14-12-22)15-20-7-3-2-4-8-20/h2-10,17,22H,11-16,18H2,1H3,(H,28,30).
What are the key properties of [2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate?
[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate has a molecular weight of 495.67 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 16610843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).