(3R)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxylic acid

C17H21N3O3S — CID 99633817

IUPAC(3R)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxylic acid
SMILESCSCc1nc2ccccc2n1CC(=O)N1CCC[C@@H](C(=O)O)C1
InChIInChI=1S/C17H21N3O3S/c1-24-11-15-18-13-6-2-3-7-14(13)20(15)10-16(21)19-8-4-5-12(9-19)17(22)23/h2-3,6-7,12H,4-5,8-11H2,1H3,(H,22,23)/t12-/m1/s1
InChIKeyRFZFANMSKYTBEV-GFCCVEGCSA-N
MW347.44 g/mol
LogP2.22
Rot. Bonds5

About (3R)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxylic acid

(3R)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxylic acid (PubChem CID 99633817) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is (3R)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxylic acid
PubChem CID99633817
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name(3R)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxylic acid
SMILESCSCc1nc2ccccc2n1CC(=O)N1CCC[C@@H](C(=O)O)C1
InChIInChI=1S/C17H21N3O3S/c1-24-11-15-18-13-6-2-3-7-14(13)20(15)10-16(21)19-8-4-5-12(9-19)17(22)23/h2-3,6-7,12H,4-5,8-11H2,1H3,(H,22,23)/t12-/m1/s1
InChIKeyRFZFANMSKYTBEV-GFCCVEGCSA-N
XLogP2.22
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-aminoethyl)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxamide
CID 119479856
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone
CID 17474003
1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidine-4-carboxamide
CID 32978761
1-(4-benzylpiperidin-1-yl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone
CID 32977619
3-[(2R)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidin-2-yl]propanoic acid
CID 124689393
2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-1-piperazin-1-ylethanone;dihydrochloride
CID 119400771
2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)acetamide
CID 51254966
(3R)-1-[2-(2-methylindol-1-yl)acetyl]piperidine-3-carboxylic acid
CID 51974268
1-[4-(2-methylpropyl)piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone
CID 134061307
(3R)-1-[3-(1-phenylbenzimidazol-2-yl)propanoyl]piperidine-3-carboxylic acid
CID 129382470
1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone
CID 41169004
1-(2-indazol-1-ylacetyl)piperidine-3-carboxylic acid
CID 102553180

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxylic acid (CID 99633817) is (3R)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxylic acid is CSCc1nc2ccccc2n1CC(=O)N1CCC[C@@H](C(=O)O)C1.
What is the InChIKey of (3R)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxylic acid?
The InChIKey is RFZFANMSKYTBEV-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-24-11-15-18-13-6-2-3-7-14(13)20(15)10-16(21)19-8-4-5-12(9-19)17(22)23/h2-3,6-7,12H,4-5,8-11H2,1H3,(H,22,23)/t12-/m1/s1.
What are the key properties of (3R)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxylic acid?
(3R)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxylic acid has a molecular weight of 347.44 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 99633817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).