(3S,5R)-1-(4-ethyl-5-methylthiophene-3-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid

C19H26N2O4S — CID 56911572

IUPAC(3S,5R)-1-(4-ethyl-5-methylthiophene-3-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
SMILESCCc1c(C(=O)N2C[C@@H](C(=O)O)C[C@@H](C(=O)N3CCCC3)C2)csc1C
InChIInChI=1S/C19H26N2O4S/c1-3-15-12(2)26-11-16(15)18(23)21-9-13(8-14(10-21)19(24)25)17(22)20-6-4-5-7-20/h11,13-14H,3-10H2,1-2H3,(H,24,25)/t13-,14+/m1/s1
InChIKeyQNCMXFUGAIOLAE-KGLIPLIRSA-N
MW378.49 g/mol
LogP2.40
Rot. Bonds4

About (3S,5R)-1-(4-ethyl-5-methylthiophene-3-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid

(3S,5R)-1-(4-ethyl-5-methylthiophene-3-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid (PubChem CID 56911572) has the molecular formula C19H26N2O4S and a molecular weight of 378.49 g/mol. Its IUPAC name is (3S,5R)-1-(4-ethyl-5-methylthiophene-3-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5R)-1-(4-ethyl-5-methylthiophene-3-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
PubChem CID56911572
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC Name(3S,5R)-1-(4-ethyl-5-methylthiophene-3-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
SMILESCCc1c(C(=O)N2C[C@@H](C(=O)O)C[C@@H](C(=O)N3CCCC3)C2)csc1C
InChIInChI=1S/C19H26N2O4S/c1-3-15-12(2)26-11-16(15)18(23)21-9-13(8-14(10-21)19(24)25)17(22)20-6-4-5-7-20/h11,13-14H,3-10H2,1-2H3,(H,24,25)/t13-,14+/m1/s1
InChIKeyQNCMXFUGAIOLAE-KGLIPLIRSA-N
XLogP2.40
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 ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,5R)-1-(4-ethyl-5-methylthiophene-3-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid with MolForge

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Related Compounds

3-Methyl-1-(3-methylthiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 46944072
(3S*,4S*)-4-isopropyl-1-[(5-methyl-3-thienyl)carbonyl]-3-pyrrolidinecarboxylic acid
CID 72888623
1-Methyl-8-[(5-methyl-2-thienyl)carbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72846222
8-[(5-Acetyl-3-thienyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72899701
[(3R*,4R*)-1-[(4-ethyl-5-methyl-3-thienyl)carbonyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 70721388
5-(Dimethylcarbamoyl)-1-(4,5-dimethylthiophene-3-carbonyl)piperidine-2-carboxylic acid
CID 138031955
1-(4,5-Dimethylthiophene-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 121909551
1-(3-Methylthiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 24702784
(3R)-1-(3-methylthiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 25733289
(3S)-1-(3-methylthiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 25733291
1-(4-Ethyl-5-methylthiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 43092877
1-(4,5-Dimethylthiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 43355782

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-(4-ethyl-5-methylthiophene-3-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S,5R)-1-(4-ethyl-5-methylthiophene-3-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid (CID 56911572) is (3S,5R)-1-(4-ethyl-5-methylthiophene-3-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,5R)-1-(4-ethyl-5-methylthiophene-3-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S,5R)-1-(4-ethyl-5-methylthiophene-3-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid is CCc1c(C(=O)N2C[C@@H](C(=O)O)C[C@@H](C(=O)N3CCCC3)C2)csc1C.
What is the InChIKey of (3S,5R)-1-(4-ethyl-5-methylthiophene-3-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is QNCMXFUGAIOLAE-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H26N2O4S/c1-3-15-12(2)26-11-16(15)18(23)21-9-13(8-14(10-21)19(24)25)17(22)20-6-4-5-7-20/h11,13-14H,3-10H2,1-2H3,(H,24,25)/t13-,14+/m1/s1.
What are the key properties of (3S,5R)-1-(4-ethyl-5-methylthiophene-3-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid?
(3S,5R)-1-(4-ethyl-5-methylthiophene-3-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 378.49 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-(4-ethyl-5-methylthiophene-3-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 56911572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).