1-[1,3-benzodioxol-5-yl-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid

C19H21NO4S — CID 3921355

IUPAC1-[1,3-benzodioxol-5-yl-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
SMILESCc1ccc(C(c2ccc3c(c2)OCO3)N2CCC(C(=O)O)CC2)s1
InChIInChI=1S/C19H21NO4S/c1-12-2-5-17(25-12)18(20-8-6-13(7-9-20)19(21)22)14-3-4-15-16(10-14)24-11-23-15/h2-5,10,13,18H,6-9,11H2,1H3,(H,21,22)
InChIKeyWBUINWPIZYWXDU-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.67
Rot. Bonds4

About 1-[1,3-benzodioxol-5-yl-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid

1-[1,3-benzodioxol-5-yl-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid (PubChem CID 3921355) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is 1-[1,3-benzodioxol-5-yl-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1,3-benzodioxol-5-yl-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
PubChem CID3921355
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name1-[1,3-benzodioxol-5-yl-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
SMILESCc1ccc(C(c2ccc3c(c2)OCO3)N2CCC(C(=O)O)CC2)s1
InChIInChI=1S/C19H21NO4S/c1-12-2-5-17(25-12)18(20-8-6-13(7-9-20)19(21)22)14-3-4-15-16(10-14)24-11-23-15/h2-5,10,13,18H,6-9,11H2,1H3,(H,21,22)
InChIKeyWBUINWPIZYWXDU-UHFFFAOYSA-N
XLogP3.67
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1,3-benzodioxol-5-yl-(4-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 5022340
1-[(3,5-dimethylphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 3566427
1-[(3-methylphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 3986732
1-[1,3-benzodioxol-5-yl-(4-propan-2-ylphenyl)methyl]piperidine-4-carboxylic acid
CID 3280133
1-[1,3-benzodioxol-5-yl-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid
CID 4241872
1-[(3-fluoro-4-methoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 4012387
1-[1,3-benzodioxol-5-yl-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid
CID 4216730
1-[1,3-benzodioxol-5-yl-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4035445
1-[(5-methylthiophen-2-yl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3638791
1-[1,3-benzodioxol-5-yl(quinolin-3-yl)methyl]piperidine-4-carboxylic acid
CID 4201859
1-[1,3-benzodioxol-5-yl-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 4011675
1-[(2-ethoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 4280041

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzodioxol-5-yl-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1,3-benzodioxol-5-yl-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid (CID 3921355) is 1-[1,3-benzodioxol-5-yl-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1,3-benzodioxol-5-yl-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1,3-benzodioxol-5-yl-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid is Cc1ccc(C(c2ccc3c(c2)OCO3)N2CCC(C(=O)O)CC2)s1.
What is the InChIKey of 1-[1,3-benzodioxol-5-yl-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid?
The InChIKey is WBUINWPIZYWXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-12-2-5-17(25-12)18(20-8-6-13(7-9-20)19(21)22)14-3-4-15-16(10-14)24-11-23-15/h2-5,10,13,18H,6-9,11H2,1H3,(H,21,22).
What are the key properties of 1-[1,3-benzodioxol-5-yl-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid?
1-[1,3-benzodioxol-5-yl-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid has a molecular weight of 359.45 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-benzodioxol-5-yl-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3921355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).