(2S,4S)-4-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]thiolane-2-carboxylic acid

C17H22N2O3S — CID 166284837

IUPAC(2S,4S)-4-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]thiolane-2-carboxylic acid
SMILESO=C(N[C@@H]1CS[C@H](C(=O)O)C1)c1ccc(CN2CCCC2)cc1
InChIInChI=1S/C17H22N2O3S/c20-16(18-14-9-15(17(21)22)23-11-14)13-5-3-12(4-6-13)10-19-7-1-2-8-19/h3-6,14-15H,1-2,7-11H2,(H,18,20)(H,21,22)/t14-,15-/m0/s1
InChIKeyLTXBUWKLWAUBGF-GJZGRUSLSA-N
MW334.44 g/mol
LogP1.97
Rot. Bonds5

About (2S,4S)-4-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]thiolane-2-carboxylic acid

(2S,4S)-4-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]thiolane-2-carboxylic acid (PubChem CID 166284837) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is (2S,4S)-4-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]thiolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]thiolane-2-carboxylic acid
PubChem CID166284837
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name(2S,4S)-4-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]thiolane-2-carboxylic acid
SMILESO=C(N[C@@H]1CS[C@H](C(=O)O)C1)c1ccc(CN2CCCC2)cc1
InChIInChI=1S/C17H22N2O3S/c20-16(18-14-9-15(17(21)22)23-11-14)13-5-3-12(4-6-13)10-19-7-1-2-8-19/h3-6,14-15H,1-2,7-11H2,(H,18,20)(H,21,22)/t14-,15-/m0/s1
InChIKeyLTXBUWKLWAUBGF-GJZGRUSLSA-N
XLogP1.97
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-4-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]thiolane-2-carboxylic acid
CID 167894025
N-cyclopropyl-4-(piperidin-1-ylmethyl)benzamide
CID 17407709
N-[(3R)-1-methyl-6-oxopiperidin-3-yl]-4-(piperidin-1-ylmethyl)benzamide
CID 97196232
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 98112476
N-(1-adamantyl)-4-(piperidin-1-ylmethyl)benzamide
CID 41455586
N-[(3R)-1-oxaspiro[4.4]nonan-3-yl]-4-(piperidin-1-ylmethyl)benzamide
CID 97209452
N-(6-oxaspiro[3.4]octan-2-yl)-4-(pyrrolidin-1-ylmethyl)benzamide
CID 167800012
4-(piperidin-1-ylmethyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 24654968
4-(azepan-1-ylmethyl)-N-propylbenzamide
CID 43924202
N-(7,7-difluoro-3-bicyclo[4.1.0]heptanyl)-4-(thiomorpholin-4-ylmethyl)benzamide
CID 166244803
N-(1-benzylpiperidin-4-yl)-4-(cyclopropanecarbonylamino)benzamide
CID 27673222
N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]benzamide
CID 2729497

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]thiolane-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]thiolane-2-carboxylic acid (CID 166284837) is (2S,4S)-4-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]thiolane-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]thiolane-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]thiolane-2-carboxylic acid is O=C(N[C@@H]1CS[C@H](C(=O)O)C1)c1ccc(CN2CCCC2)cc1.
What is the InChIKey of (2S,4S)-4-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]thiolane-2-carboxylic acid?
The InChIKey is LTXBUWKLWAUBGF-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H22N2O3S/c20-16(18-14-9-15(17(21)22)23-11-14)13-5-3-12(4-6-13)10-19-7-1-2-8-19/h3-6,14-15H,1-2,7-11H2,(H,18,20)(H,21,22)/t14-,15-/m0/s1.
What are the key properties of (2S,4S)-4-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]thiolane-2-carboxylic acid?
(2S,4S)-4-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]thiolane-2-carboxylic acid has a molecular weight of 334.44 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]thiolane-2-carboxylic acid is sourced from PubChem (CID 166284837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).