[2-amino-4-[(5-methylspiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone

C24H23ClN2O3S — CID 25069216

IUPAC[2-amino-4-[(5-methylspiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
SMILESCc1ccc2c(c1)OC1(CCN(Cc3csc(N)c3C(=O)c3ccc(Cl)cc3)CC1)O2
InChIInChI=1S/C24H23ClN2O3S/c1-15-2-7-19-20(12-15)30-24(29-19)8-10-27(11-9-24)13-17-14-31-23(26)21(17)22(28)16-3-5-18(25)6-4-16/h2-7,12,14H,8-11,13,26H2,1H3
InChIKeyVGTGXMREKQFXNQ-UHFFFAOYSA-N
MW454.98 g/mol
LogP5.29
Rot. Bonds4

About [2-amino-4-[(5-methylspiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone

[2-amino-4-[(5-methylspiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone (PubChem CID 25069216) has the molecular formula C24H23ClN2O3S and a molecular weight of 454.98 g/mol. Its IUPAC name is [2-amino-4-[(5-methylspiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[2-amino-4-[(5-methylspiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
PubChem CID25069216
Molecular FormulaC24H23ClN2O3S
Molecular Weight454.98 g/mol
Exact Mass454.11
IUPAC Name[2-amino-4-[(5-methylspiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
SMILESCc1ccc2c(c1)OC1(CCN(Cc3csc(N)c3C(=O)c3ccc(Cl)cc3)CC1)O2
InChIInChI=1S/C24H23ClN2O3S/c1-15-2-7-19-20(12-15)30-24(29-19)8-10-27(11-9-24)13-17-14-31-23(26)21(17)22(28)16-3-5-18(25)6-4-16/h2-7,12,14H,8-11,13,26H2,1H3
InChIKeyVGTGXMREKQFXNQ-UHFFFAOYSA-N
XLogP5.29
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.98
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[(5-methylspiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [2-amino-4-[(5-methylspiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone (CID 25069216) is [2-amino-4-[(5-methylspiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [2-amino-4-[(5-methylspiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [2-amino-4-[(5-methylspiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone is Cc1ccc2c(c1)OC1(CCN(Cc3csc(N)c3C(=O)c3ccc(Cl)cc3)CC1)O2.
What is the InChIKey of [2-amino-4-[(5-methylspiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The InChIKey is VGTGXMREKQFXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O3S/c1-15-2-7-19-20(12-15)30-24(29-19)8-10-27(11-9-24)13-17-14-31-23(26)21(17)22(28)16-3-5-18(25)6-4-16/h2-7,12,14H,8-11,13,26H2,1H3.
What are the key properties of [2-amino-4-[(5-methylspiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
[2-amino-4-[(5-methylspiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone has a molecular weight of 454.98 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[(5-methylspiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 25069216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).