1-[2-[methyl(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)amino]acetyl]piperidine-4-carboxylic acid

C19H26N2O4S — CID 119235962

IUPAC1-[2-[methyl(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)amino]acetyl]piperidine-4-carboxylic acid
SMILESCN(CC(=O)N1CCC(C(=O)O)CC1)C(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C19H26N2O4S/c1-20(12-17(22)21-9-7-13(8-10-21)19(24)25)18(23)16-11-14-5-3-2-4-6-15(14)26-16/h11,13H,2-10,12H2,1H3,(H,24,25)
InChIKeyGPWLHVLDQNMNFD-UHFFFAOYSA-N
MW378.49 g/mol
LogP2.41
Rot. Bonds4

About 1-[2-[methyl(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)amino]acetyl]piperidine-4-carboxylic acid

1-[2-[methyl(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)amino]acetyl]piperidine-4-carboxylic acid (PubChem CID 119235962) has the molecular formula C19H26N2O4S and a molecular weight of 378.49 g/mol. Its IUPAC name is 1-[2-[methyl(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)amino]acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[methyl(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)amino]acetyl]piperidine-4-carboxylic acid
PubChem CID119235962
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC Name1-[2-[methyl(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)amino]acetyl]piperidine-4-carboxylic acid
SMILESCN(CC(=O)N1CCC(C(=O)O)CC1)C(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C19H26N2O4S/c1-20(12-17(22)21-9-7-13(8-10-21)19(24)25)18(23)16-11-14-5-3-2-4-6-15(14)26-16/h11,13H,2-10,12H2,1H3,(H,24,25)
InChIKeyGPWLHVLDQNMNFD-UHFFFAOYSA-N
XLogP2.41
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2-[methyl(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)amino]acetyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

1-[2-[methyl-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]acetyl]piperidine-4-carboxylic acid
CID 119235812
1-[2-[methyl-(2-propyl-1,3-thiazole-5-carbonyl)amino]acetyl]piperidine-4-carboxylic acid
CID 119235721
1-[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]pyrrolidine-3-carboxylic acid
CID 119353631
ethyl 2-[5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl(methyl)amino]acetate
CID 55003287
pyrrolidin-1-yl-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 55527772
1-[2-[furan-2-carbonyl(methyl)amino]acetyl]piperidine-4-carboxylic acid
CID 43354178
1-[2-[(3,5-dimethoxybenzoyl)-methylamino]acetyl]piperidine-4-carboxylic acid
CID 119236084
1-[2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)-methylamino]acetyl]piperidine-4-carboxylic acid
CID 119235656
1-[2-[methyl(1,2,3,4-tetrahydronaphthalene-1-carbonyl)amino]acetyl]piperidine-4-carboxylic acid
CID 119236130
N-benzyl-1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)piperidine-4-carboxamide
CID 41305146
4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(3-methylpyrrolidin-1-yl)methanone
CID 86877317
N-(3-oxo-3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 18157094

Frequently Asked Questions

What is the IUPAC name of 1-[2-[methyl(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)amino]acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[methyl(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)amino]acetyl]piperidine-4-carboxylic acid (CID 119235962) is 1-[2-[methyl(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)amino]acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[methyl(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)amino]acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[methyl(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)amino]acetyl]piperidine-4-carboxylic acid is CN(CC(=O)N1CCC(C(=O)O)CC1)C(=O)c1cc2c(s1)CCCCC2.
What is the InChIKey of 1-[2-[methyl(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)amino]acetyl]piperidine-4-carboxylic acid?
The InChIKey is GPWLHVLDQNMNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4S/c1-20(12-17(22)21-9-7-13(8-10-21)19(24)25)18(23)16-11-14-5-3-2-4-6-15(14)26-16/h11,13H,2-10,12H2,1H3,(H,24,25).
What are the key properties of 1-[2-[methyl(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)amino]acetyl]piperidine-4-carboxylic acid?
1-[2-[methyl(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)amino]acetyl]piperidine-4-carboxylic acid has a molecular weight of 378.49 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[methyl(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)amino]acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 119235962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).