3-[4-carboxy-5-[(3-methylbenzoyl)amino]thiophen-3-yl]piperidine-1-carboxylic acid

C19H20N2O5S — CID 58337795

IUPAC3-[4-carboxy-5-[(3-methylbenzoyl)amino]thiophen-3-yl]piperidine-1-carboxylic acid
SMILESCc1cccc(C(=O)Nc2scc(C3CCCN(C(=O)O)C3)c2C(=O)O)c1
InChIInChI=1S/C19H20N2O5S/c1-11-4-2-5-12(8-11)16(22)20-17-15(18(23)24)14(10-27-17)13-6-3-7-21(9-13)19(25)26/h2,4-5,8,10,13H,3,6-7,9H2,1H3,(H,20,22)(H,23,24)(H,25,26)
InChIKeySBHIBKIZVIYDDX-UHFFFAOYSA-N
MW388.45 g/mol
LogP3.86
Rot. Bonds4

About 3-[4-carboxy-5-[(3-methylbenzoyl)amino]thiophen-3-yl]piperidine-1-carboxylic acid

3-[4-carboxy-5-[(3-methylbenzoyl)amino]thiophen-3-yl]piperidine-1-carboxylic acid (PubChem CID 58337795) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is 3-[4-carboxy-5-[(3-methylbenzoyl)amino]thiophen-3-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-carboxy-5-[(3-methylbenzoyl)amino]thiophen-3-yl]piperidine-1-carboxylic acid
PubChem CID58337795
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name3-[4-carboxy-5-[(3-methylbenzoyl)amino]thiophen-3-yl]piperidine-1-carboxylic acid
SMILESCc1cccc(C(=O)Nc2scc(C3CCCN(C(=O)O)C3)c2C(=O)O)c1
InChIInChI=1S/C19H20N2O5S/c1-11-4-2-5-12(8-11)16(22)20-17-15(18(23)24)14(10-27-17)13-6-3-7-21(9-13)19(25)26/h2,4-5,8,10,13H,3,6-7,9H2,1H3,(H,20,22)(H,23,24)(H,25,26)
InChIKeySBHIBKIZVIYDDX-UHFFFAOYSA-N
XLogP3.86
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzamido-4-cyclopropylthiophene-3-carboxylic acid
CID 139402341
2-[(3-methylbenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 1037842
2-[(3-prop-2-enylbenzoyl)amino]-4-[1-(2,4,5-trifluoro-3-methoxybenzoyl)piperidin-3-yl]thiophene-3-carboxylic acid
CID 91253598
4-(2,3-difluoro-4-methylphenyl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 89458019
2-[(4-methylbenzoyl)amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid
CID 139396749
2-[(3-methylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
CID 25226135
2-[[3-(propylamino)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid
CID 159294573
methyl 4-methyl-2-[(3-methylbenzoyl)amino]-5-(pyrrolidine-1-carbonyl)thiophene-3-carboxylate
CID 17061330
(3-methylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 3113385
[(3S)-3-(methylamino)piperidin-1-yl]-(3-methylphenyl)methanone
CID 94475796
(3R)-1-(3-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257324
2-methyl-N-[[2-[1-(3-methylbenzoyl)piperidin-3-yl]-1,3-thiazol-4-yl]methyl]propanamide
CID 71842059

Frequently Asked Questions

What is the IUPAC name of 3-[4-carboxy-5-[(3-methylbenzoyl)amino]thiophen-3-yl]piperidine-1-carboxylic acid?
The IUPAC name of 3-[4-carboxy-5-[(3-methylbenzoyl)amino]thiophen-3-yl]piperidine-1-carboxylic acid (CID 58337795) is 3-[4-carboxy-5-[(3-methylbenzoyl)amino]thiophen-3-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[4-carboxy-5-[(3-methylbenzoyl)amino]thiophen-3-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[4-carboxy-5-[(3-methylbenzoyl)amino]thiophen-3-yl]piperidine-1-carboxylic acid is Cc1cccc(C(=O)Nc2scc(C3CCCN(C(=O)O)C3)c2C(=O)O)c1.
What is the InChIKey of 3-[4-carboxy-5-[(3-methylbenzoyl)amino]thiophen-3-yl]piperidine-1-carboxylic acid?
The InChIKey is SBHIBKIZVIYDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-11-4-2-5-12(8-11)16(22)20-17-15(18(23)24)14(10-27-17)13-6-3-7-21(9-13)19(25)26/h2,4-5,8,10,13H,3,6-7,9H2,1H3,(H,20,22)(H,23,24)(H,25,26).
What are the key properties of 3-[4-carboxy-5-[(3-methylbenzoyl)amino]thiophen-3-yl]piperidine-1-carboxylic acid?
3-[4-carboxy-5-[(3-methylbenzoyl)amino]thiophen-3-yl]piperidine-1-carboxylic acid has a molecular weight of 388.45 g/mol, XLogP of 3.86, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-carboxy-5-[(3-methylbenzoyl)amino]thiophen-3-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 58337795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).