1-[(5-chloro-2-ethoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid

C20H24ClNO3S — CID 3414870

IUPAC1-[(5-chloro-2-ethoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
SMILESCCOc1ccc(Cl)cc1C(c1cc(C)cs1)N1CCC(C(=O)O)CC1
InChIInChI=1S/C20H24ClNO3S/c1-3-25-17-5-4-15(21)11-16(17)19(18-10-13(2)12-26-18)22-8-6-14(7-9-22)20(23)24/h4-5,10-12,14,19H,3,6-9H2,1-2H3,(H,23,24)
InChIKeyMBFNJCSCKKYTMW-UHFFFAOYSA-N
MW393.94 g/mol
LogP4.99
Rot. Bonds6

About 1-[(5-chloro-2-ethoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid

1-[(5-chloro-2-ethoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid (PubChem CID 3414870) has the molecular formula C20H24ClNO3S and a molecular weight of 393.94 g/mol. Its IUPAC name is 1-[(5-chloro-2-ethoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chloro-2-ethoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
PubChem CID3414870
Molecular FormulaC20H24ClNO3S
Molecular Weight393.94 g/mol
Exact Mass393.12
IUPAC Name1-[(5-chloro-2-ethoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
SMILESCCOc1ccc(Cl)cc1C(c1cc(C)cs1)N1CCC(C(=O)O)CC1
InChIInChI=1S/C20H24ClNO3S/c1-3-25-17-5-4-15(21)11-16(17)19(18-10-13(2)12-26-18)22-8-6-14(7-9-22)20(23)24/h4-5,10-12,14,19H,3,6-9H2,1-2H3,(H,23,24)
InChIKeyMBFNJCSCKKYTMW-UHFFFAOYSA-N
XLogP4.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.94
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(5-chloro-2-ethoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

1-[(5-chloro-2-ethoxyphenyl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid
CID 3266859
1-[(5-chloro-2-ethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5021326
1-[(4-methylthiophen-2-yl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5141792
1-[(2-ethoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 3935163
1-[(5-chloro-2-methoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4662189
1-[(5-chloro-2-methoxyphenyl)-(2-chlorophenyl)methyl]piperidine-4-carboxylic acid
CID 3964114
1-[(2-ethoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 4280041
1-[(5-chloro-2-methoxyphenyl)-(3,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid
CID 4620642
1-[1-benzothiophen-2-yl-(5-bromo-2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5169711
1-[(5-bromo-2-ethoxyphenyl)-phenylmethyl]piperidine-4-carboxylic acid
CID 4692670
1-[(3,4-diethoxyphenyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 4588355
1-[(5-chloro-2-ethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3561006

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-ethoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(5-chloro-2-ethoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid (CID 3414870) is 1-[(5-chloro-2-ethoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(5-chloro-2-ethoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(5-chloro-2-ethoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid is CCOc1ccc(Cl)cc1C(c1cc(C)cs1)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[(5-chloro-2-ethoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid?
The InChIKey is MBFNJCSCKKYTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO3S/c1-3-25-17-5-4-15(21)11-16(17)19(18-10-13(2)12-26-18)22-8-6-14(7-9-22)20(23)24/h4-5,10-12,14,19H,3,6-9H2,1-2H3,(H,23,24).
What are the key properties of 1-[(5-chloro-2-ethoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid?
1-[(5-chloro-2-ethoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid has a molecular weight of 393.94 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-ethoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3414870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).