(1-methylpiperidin-4-yl)methyl 2-[(4-methylthiophen-2-yl)methylamino]-2-phenylacetate

C21H28N2O2S — CID 138482937

IUPAC(1-methylpiperidin-4-yl)methyl 2-[(4-methylthiophen-2-yl)methylamino]-2-phenylacetate
SMILESCc1csc(CNC(C(=O)OCC2CCN(C)CC2)c2ccccc2)c1
InChIInChI=1S/C21H28N2O2S/c1-16-12-19(26-15-16)13-22-20(18-6-4-3-5-7-18)21(24)25-14-17-8-10-23(2)11-9-17/h3-7,12,15,17,20,22H,8-11,13-14H2,1-2H3
InChIKeySSXOIOMXNWQITP-UHFFFAOYSA-N
MW372.53 g/mol
LogP3.77
Rot. Bonds7

About (1-methylpiperidin-4-yl)methyl 2-[(4-methylthiophen-2-yl)methylamino]-2-phenylacetate

(1-methylpiperidin-4-yl)methyl 2-[(4-methylthiophen-2-yl)methylamino]-2-phenylacetate (PubChem CID 138482937) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl)methyl 2-[(4-methylthiophen-2-yl)methylamino]-2-phenylacetate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl)methyl 2-[(4-methylthiophen-2-yl)methylamino]-2-phenylacetate
PubChem CID138482937
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name(1-methylpiperidin-4-yl)methyl 2-[(4-methylthiophen-2-yl)methylamino]-2-phenylacetate
SMILESCc1csc(CNC(C(=O)OCC2CCN(C)CC2)c2ccccc2)c1
InChIInChI=1S/C21H28N2O2S/c1-16-12-19(26-15-16)13-22-20(18-6-4-3-5-7-18)21(24)25-14-17-8-10-23(2)11-9-17/h3-7,12,15,17,20,22H,8-11,13-14H2,1-2H3
InChIKeySSXOIOMXNWQITP-UHFFFAOYSA-N
XLogP3.77
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl)methyl 2-[(4-methylthiophen-2-yl)methylamino]-2-phenylacetate?
The IUPAC name of (1-methylpiperidin-4-yl)methyl 2-[(4-methylthiophen-2-yl)methylamino]-2-phenylacetate (CID 138482937) is (1-methylpiperidin-4-yl)methyl 2-[(4-methylthiophen-2-yl)methylamino]-2-phenylacetate.
What is the SMILES notation for (1-methylpiperidin-4-yl)methyl 2-[(4-methylthiophen-2-yl)methylamino]-2-phenylacetate?
The canonical SMILES for (1-methylpiperidin-4-yl)methyl 2-[(4-methylthiophen-2-yl)methylamino]-2-phenylacetate is Cc1csc(CNC(C(=O)OCC2CCN(C)CC2)c2ccccc2)c1.
What is the InChIKey of (1-methylpiperidin-4-yl)methyl 2-[(4-methylthiophen-2-yl)methylamino]-2-phenylacetate?
The InChIKey is SSXOIOMXNWQITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-16-12-19(26-15-16)13-22-20(18-6-4-3-5-7-18)21(24)25-14-17-8-10-23(2)11-9-17/h3-7,12,15,17,20,22H,8-11,13-14H2,1-2H3.
What are the key properties of (1-methylpiperidin-4-yl)methyl 2-[(4-methylthiophen-2-yl)methylamino]-2-phenylacetate?
(1-methylpiperidin-4-yl)methyl 2-[(4-methylthiophen-2-yl)methylamino]-2-phenylacetate has a molecular weight of 372.53 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl)methyl 2-[(4-methylthiophen-2-yl)methylamino]-2-phenylacetate is sourced from PubChem (CID 138482937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).