1-[methyl(1-thiophen-2-ylethyl)carbamoyl]azepane-2-carboxylic acid

C15H22N2O3S — CID 64561952

IUPAC1-[methyl(1-thiophen-2-ylethyl)carbamoyl]azepane-2-carboxylic acid
SMILESCC(c1cccs1)N(C)C(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C15H22N2O3S/c1-11(13-8-6-10-21-13)16(2)15(20)17-9-5-3-4-7-12(17)14(18)19/h6,8,10-12H,3-5,7,9H2,1-2H3,(H,18,19)
InChIKeyTYTHHPCVXIBPSC-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.19
Rot. Bonds3

About 1-[methyl(1-thiophen-2-ylethyl)carbamoyl]azepane-2-carboxylic acid

1-[methyl(1-thiophen-2-ylethyl)carbamoyl]azepane-2-carboxylic acid (PubChem CID 64561952) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 1-[methyl(1-thiophen-2-ylethyl)carbamoyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[methyl(1-thiophen-2-ylethyl)carbamoyl]azepane-2-carboxylic acid
PubChem CID64561952
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name1-[methyl(1-thiophen-2-ylethyl)carbamoyl]azepane-2-carboxylic acid
SMILESCC(c1cccs1)N(C)C(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C15H22N2O3S/c1-11(13-8-6-10-21-13)16(2)15(20)17-9-5-3-4-7-12(17)14(18)19/h6,8,10-12H,3-5,7,9H2,1-2H3,(H,18,19)
InChIKeyTYTHHPCVXIBPSC-UHFFFAOYSA-N
XLogP3.19
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[methyl(1-thiophen-2-ylethyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 107438363
1-[methyl(3-methylbutan-2-yl)carbamoyl]azepane-2-carboxylic acid
CID 64561748
1-[1-(4-chlorophenyl)ethyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 62979247
1-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]azepane-2-carboxylic acid
CID 64564688
1-[1-hydroxypropan-2-yl(methyl)carbamoyl]azocane-2-carboxylic acid
CID 114239873
(2R)-1-[1-(3-chlorophenyl)ethyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78923305
(2R)-1-[2-(thiophene-2-carbonylamino)propanoyl]piperidine-2-carboxylic acid
CID 79035200
1-[methyl-(2-methylphenyl)carbamoyl]azepane-2-carboxylic acid
CID 64562150
1-(3-thiophen-2-ylprop-2-enoyl)azepane-2-carboxylic acid
CID 77047168
N-methyl-N-(1-thiophen-2-ylethyl)morpholine-4-carboxamide
CID 115575769
1-[benzyl(methyl)carbamoyl]piperidine-2-carboxylic acid
CID 61186390
1-[methyl(phenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61186495

Frequently Asked Questions

What is the IUPAC name of 1-[methyl(1-thiophen-2-ylethyl)carbamoyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[methyl(1-thiophen-2-ylethyl)carbamoyl]azepane-2-carboxylic acid (CID 64561952) is 1-[methyl(1-thiophen-2-ylethyl)carbamoyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[methyl(1-thiophen-2-ylethyl)carbamoyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[methyl(1-thiophen-2-ylethyl)carbamoyl]azepane-2-carboxylic acid is CC(c1cccs1)N(C)C(=O)N1CCCCCC1C(=O)O.
What is the InChIKey of 1-[methyl(1-thiophen-2-ylethyl)carbamoyl]azepane-2-carboxylic acid?
The InChIKey is TYTHHPCVXIBPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-11(13-8-6-10-21-13)16(2)15(20)17-9-5-3-4-7-12(17)14(18)19/h6,8,10-12H,3-5,7,9H2,1-2H3,(H,18,19).
What are the key properties of 1-[methyl(1-thiophen-2-ylethyl)carbamoyl]azepane-2-carboxylic acid?
1-[methyl(1-thiophen-2-ylethyl)carbamoyl]azepane-2-carboxylic acid has a molecular weight of 310.42 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl(1-thiophen-2-ylethyl)carbamoyl]azepane-2-carboxylic acid is sourced from PubChem (CID 64561952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).