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

C14H19BrN2O3S — CID 107071488

IUPAC1-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(C(=O)N(C)Cc2csc(Br)c2)C1C(=O)O
InChIInChI=1S/C14H19BrN2O3S/c1-9-4-3-5-17(12(9)13(18)19)14(20)16(2)7-10-6-11(15)21-8-10/h6,8-9,12H,3-5,7H2,1-2H3,(H,18,19)
InChIKeyNYYNJYLWRMSPDD-UHFFFAOYSA-N
MW375.29 g/mol
LogP3.25
Rot. Bonds3

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

1-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]-3-methylpiperidine-2-carboxylic acid (PubChem CID 107071488) has the molecular formula C14H19BrN2O3S and a molecular weight of 375.29 g/mol. Its IUPAC name is 1-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]-3-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]-3-methylpiperidine-2-carboxylic acid
PubChem CID107071488
Molecular FormulaC14H19BrN2O3S
Molecular Weight375.29 g/mol
Exact Mass374.03
IUPAC Name1-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(C(=O)N(C)Cc2csc(Br)c2)C1C(=O)O
InChIInChI=1S/C14H19BrN2O3S/c1-9-4-3-5-17(12(9)13(18)19)14(20)16(2)7-10-6-11(15)21-8-10/h6,8-9,12H,3-5,7H2,1-2H3,(H,18,19)
InChIKeyNYYNJYLWRMSPDD-UHFFFAOYSA-N
XLogP3.25
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 54986829
N-[(5-bromothiophen-3-yl)methyl]-N-methylpiperidine-1-carboxamide
CID 78971404
N-[(5-bromothiophen-3-yl)methyl]-N-methylazepane-1-carboxamide
CID 79152022
3-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63781498
1-[cyclopentylmethyl(methyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid
CID 107071655
N-[(5-bromothiophen-3-yl)methyl]-2-cyclobutyl-N-methylacetamide
CID 103707088
1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]acetyl]piperidine-4-carboxylic acid
CID 62657826
2-(4-aminopiperidin-1-yl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylacetamide
CID 79328638
(2S)-N-[(5-bromothiophen-3-yl)methyl]-N-methyloxolane-2-carboxamide
CID 103872749
1-[cyclopropyl(ethyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid
CID 107071301
1-[cyclopentyl(methyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid
CID 107071305
2-[(5-bromothiophen-3-yl)methyl-methylsulfamoyl]cyclopentane-1-carboxylic acid
CID 103342818

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]-3-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]-3-methylpiperidine-2-carboxylic acid (CID 107071488) is 1-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]-3-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]-3-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]-3-methylpiperidine-2-carboxylic acid is CC1CCCN(C(=O)N(C)Cc2csc(Br)c2)C1C(=O)O.
What is the InChIKey of 1-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]-3-methylpiperidine-2-carboxylic acid?
The InChIKey is NYYNJYLWRMSPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3S/c1-9-4-3-5-17(12(9)13(18)19)14(20)16(2)7-10-6-11(15)21-8-10/h6,8-9,12H,3-5,7H2,1-2H3,(H,18,19).
What are the key properties of 1-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]-3-methylpiperidine-2-carboxylic acid?
1-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]-3-methylpiperidine-2-carboxylic acid has a molecular weight of 375.29 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]-3-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 107071488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).