1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-3-methylpiperidine-3-carboxylic acid

C14H19BrN2O3S — CID 106040369

IUPAC1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)NCCc2ccc(Br)s2)C1
InChIInChI=1S/C14H19BrN2O3S/c1-14(12(18)19)6-2-8-17(9-14)13(20)16-7-5-10-3-4-11(15)21-10/h3-4H,2,5-9H2,1H3,(H,16,20)(H,18,19)
InChIKeyWVRUWJWLKHZPNT-UHFFFAOYSA-N
MW375.29 g/mol
LogP2.95
Rot. Bonds4

About 1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-3-methylpiperidine-3-carboxylic acid

1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-3-methylpiperidine-3-carboxylic acid (PubChem CID 106040369) has the molecular formula C14H19BrN2O3S and a molecular weight of 375.29 g/mol. Its IUPAC name is 1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-3-methylpiperidine-3-carboxylic acid
PubChem CID106040369
Molecular FormulaC14H19BrN2O3S
Molecular Weight375.29 g/mol
Exact Mass374.03
IUPAC Name1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)NCCc2ccc(Br)s2)C1
InChIInChI=1S/C14H19BrN2O3S/c1-14(12(18)19)6-2-8-17(9-14)13(20)16-7-5-10-3-4-11(15)21-10/h3-4H,2,5-9H2,1H3,(H,16,20)(H,18,19)
InChIKeyWVRUWJWLKHZPNT-UHFFFAOYSA-N
XLogP2.95
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-[2-(2-methylpyrazol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 103009433
1-[2-(cyclohexen-1-yl)ethylcarbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 107855976
3-methyl-1-(2-methylsulfonylethylcarbamoyl)piperidine-3-carboxylic acid
CID 63135714
3-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 106420605
3-methyl-1-(pyridin-4-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 63136006
1-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 65245197
2-[1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]azetidin-3-yl]propanoic acid
CID 106040822
3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidine-3-carboxylic acid
CID 64532172
1-(5-ethylthiophene-2-carbonyl)-3-methylpiperidine-3-carboxylic acid
CID 63133849
3-methyl-1-[(1-methylcyclobutyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 114108736
1-[4-(dimethylamino)butylcarbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 63137282
3-methyl-1-(2-methylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 63137697

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-3-methylpiperidine-3-carboxylic acid (CID 106040369) is 1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-3-methylpiperidine-3-carboxylic acid is CC1(C(=O)O)CCCN(C(=O)NCCc2ccc(Br)s2)C1.
What is the InChIKey of 1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-3-methylpiperidine-3-carboxylic acid?
The InChIKey is WVRUWJWLKHZPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3S/c1-14(12(18)19)6-2-8-17(9-14)13(20)16-7-5-10-3-4-11(15)21-10/h3-4H,2,5-9H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-3-methylpiperidine-3-carboxylic acid?
1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-3-methylpiperidine-3-carboxylic acid has a molecular weight of 375.29 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 106040369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).