(3S,5S)-5-(cyclopropylcarbamoyl)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid

C20H22N2O4S — CID 56894156

IUPAC(3S,5S)-5-(cyclopropylcarbamoyl)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid
SMILESCc1c(C(=O)N2C[C@@H](C(=O)O)C[C@H](C(=O)NC3CC3)C2)sc2ccccc12
InChIInChI=1S/C20H22N2O4S/c1-11-15-4-2-3-5-16(15)27-17(11)19(24)22-9-12(8-13(10-22)20(25)26)18(23)21-14-6-7-14/h2-5,12-14H,6-10H2,1H3,(H,21,23)(H,25,26)/t12-,13-/m0/s1
InChIKeyNAMZZYJPFGWYTL-STQMWFEESA-N
MW386.47 g/mol
LogP2.65
Rot. Bonds4

About (3S,5S)-5-(cyclopropylcarbamoyl)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid

(3S,5S)-5-(cyclopropylcarbamoyl)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid (PubChem CID 56894156) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is (3S,5S)-5-(cyclopropylcarbamoyl)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5S)-5-(cyclopropylcarbamoyl)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid
PubChem CID56894156
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name(3S,5S)-5-(cyclopropylcarbamoyl)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid
SMILESCc1c(C(=O)N2C[C@@H](C(=O)O)C[C@H](C(=O)NC3CC3)C2)sc2ccccc12
InChIInChI=1S/C20H22N2O4S/c1-11-15-4-2-3-5-16(15)27-17(11)19(24)22-9-12(8-13(10-22)20(25)26)18(23)21-14-6-7-14/h2-5,12-14H,6-10H2,1H3,(H,21,23)(H,25,26)/t12-,13-/m0/s1
InChIKeyNAMZZYJPFGWYTL-STQMWFEESA-N
XLogP2.65
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-(cyclopropylcarbamoyl)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S,5S)-5-(cyclopropylcarbamoyl)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid (CID 56894156) is (3S,5S)-5-(cyclopropylcarbamoyl)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,5S)-5-(cyclopropylcarbamoyl)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S,5S)-5-(cyclopropylcarbamoyl)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid is Cc1c(C(=O)N2C[C@@H](C(=O)O)C[C@H](C(=O)NC3CC3)C2)sc2ccccc12.
What is the InChIKey of (3S,5S)-5-(cyclopropylcarbamoyl)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is NAMZZYJPFGWYTL-STQMWFEESA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-11-15-4-2-3-5-16(15)27-17(11)19(24)22-9-12(8-13(10-22)20(25)26)18(23)21-14-6-7-14/h2-5,12-14H,6-10H2,1H3,(H,21,23)(H,25,26)/t12-,13-/m0/s1.
What are the key properties of (3S,5S)-5-(cyclopropylcarbamoyl)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid?
(3S,5S)-5-(cyclopropylcarbamoyl)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 386.47 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-(cyclopropylcarbamoyl)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 56894156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).