1-[[4-(dimethylamino)phenyl]-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid

C20H26N2O2S — CID 3923945

IUPAC1-[[4-(dimethylamino)phenyl]-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
SMILESCc1ccsc1C(c1ccc(N(C)C)cc1)N1CCCCC1C(=O)O
InChIInChI=1S/C20H26N2O2S/c1-14-11-13-25-19(14)18(15-7-9-16(10-8-15)21(2)3)22-12-5-4-6-17(22)20(23)24/h7-11,13,17-18H,4-6,12H2,1-3H3,(H,23,24)
InChIKeySDKKBUAKQDSHAI-UHFFFAOYSA-N
MW358.51 g/mol
LogP4.15
Rot. Bonds5

About 1-[[4-(dimethylamino)phenyl]-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid

1-[[4-(dimethylamino)phenyl]-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid (PubChem CID 3923945) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
PubChem CID3923945
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name1-[[4-(dimethylamino)phenyl]-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
SMILESCc1ccsc1C(c1ccc(N(C)C)cc1)N1CCCCC1C(=O)O
InChIInChI=1S/C20H26N2O2S/c1-14-11-13-25-19(14)18(15-7-9-16(10-8-15)21(2)3)22-12-5-4-6-17(22)20(23)24/h7-11,13,17-18H,4-6,12H2,1-3H3,(H,23,24)
InChIKeySDKKBUAKQDSHAI-UHFFFAOYSA-N
XLogP4.15
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

1-[(4-fluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 3907555
1-[(4-methoxyphenyl)-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 3946231
1-[[4-(dimethylamino)phenyl]-(5-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 3957132
1-[[4-(dimethylamino)phenyl]-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 5091825
1-[(2-chlorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid
CID 5018575
1-[[4-(dimethylamino)phenyl]-(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3902129
1-[1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid
CID 3488145
1-[(3-methylthiophen-2-yl)-quinolin-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4316503
1-[1-[4-(dimethylamino)phenyl]ethyl]pyrrolidine-2-carboxylic acid
CID 65056078
1-[(2,5-dimethoxyphenyl)-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 4272762
1-[[4-(dimethylamino)phenyl]-(3-phenoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4579334
1-[(5-chloro-2-methoxyphenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid
CID 4241257

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid (CID 3923945) is 1-[[4-(dimethylamino)phenyl]-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid is Cc1ccsc1C(c1ccc(N(C)C)cc1)N1CCCCC1C(=O)O.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid?
The InChIKey is SDKKBUAKQDSHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-14-11-13-25-19(14)18(15-7-9-16(10-8-15)21(2)3)22-12-5-4-6-17(22)20(23)24/h7-11,13,17-18H,4-6,12H2,1-3H3,(H,23,24).
What are the key properties of 1-[[4-(dimethylamino)phenyl]-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid?
1-[[4-(dimethylamino)phenyl]-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid has a molecular weight of 358.51 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3923945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).