2-[4-[1-(4-methylbenzoyl)piperidine-3-carbonyl]thiomorpholin-3-yl]acetic acid

C20H26N2O4S — CID 119210383

IUPAC2-[4-[1-(4-methylbenzoyl)piperidine-3-carbonyl]thiomorpholin-3-yl]acetic acid
SMILESCc1ccc(C(=O)N2CCCC(C(=O)N3CCSCC3CC(=O)O)C2)cc1
InChIInChI=1S/C20H26N2O4S/c1-14-4-6-15(7-5-14)19(25)21-8-2-3-16(12-21)20(26)22-9-10-27-13-17(22)11-18(23)24/h4-7,16-17H,2-3,8-13H2,1H3,(H,23,24)
InChIKeyRLGPRKFWPGYHCG-UHFFFAOYSA-N
MW390.51 g/mol
LogP2.27
Rot. Bonds4

About 2-[4-[1-(4-methylbenzoyl)piperidine-3-carbonyl]thiomorpholin-3-yl]acetic acid

2-[4-[1-(4-methylbenzoyl)piperidine-3-carbonyl]thiomorpholin-3-yl]acetic acid (PubChem CID 119210383) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is 2-[4-[1-(4-methylbenzoyl)piperidine-3-carbonyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(4-methylbenzoyl)piperidine-3-carbonyl]thiomorpholin-3-yl]acetic acid
PubChem CID119210383
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Name2-[4-[1-(4-methylbenzoyl)piperidine-3-carbonyl]thiomorpholin-3-yl]acetic acid
SMILESCc1ccc(C(=O)N2CCCC(C(=O)N3CCSCC3CC(=O)O)C2)cc1
InChIInChI=1S/C20H26N2O4S/c1-14-4-6-15(7-5-14)19(25)21-8-2-3-16(12-21)20(26)22-9-10-27-13-17(22)11-18(23)24/h4-7,16-17H,2-3,8-13H2,1H3,(H,23,24)
InChIKeyRLGPRKFWPGYHCG-UHFFFAOYSA-N
XLogP2.27
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(cyclohexanecarbonyl)thiomorpholin-3-yl]acetic acid
CID 66444455
(3S)-1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119136477
(3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257342
2-[4-[1-(4-methylbenzoyl)piperidine-3-carbonyl]morpholin-2-yl]acetic acid
CID 119247976
2-[4-(1-ethylsulfonylpiperidine-3-carbonyl)thiomorpholin-3-yl]acetic acid
CID 119210406
methyl (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylate
CID 78919310
2-[4-(azepane-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66445684
[(3R)-3-aminopyrrolidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone
CID 119412708
[4-(methylamino)piperidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride
CID 119563251
methyl 1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 47027047
2-[4-(2-methoxy-5-methylbenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445043
2-[4-[4-(3,3,3-trifluoropropyl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 120520719

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-methylbenzoyl)piperidine-3-carbonyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[1-(4-methylbenzoyl)piperidine-3-carbonyl]thiomorpholin-3-yl]acetic acid (CID 119210383) is 2-[4-[1-(4-methylbenzoyl)piperidine-3-carbonyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[1-(4-methylbenzoyl)piperidine-3-carbonyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[1-(4-methylbenzoyl)piperidine-3-carbonyl]thiomorpholin-3-yl]acetic acid is Cc1ccc(C(=O)N2CCCC(C(=O)N3CCSCC3CC(=O)O)C2)cc1.
What is the InChIKey of 2-[4-[1-(4-methylbenzoyl)piperidine-3-carbonyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is RLGPRKFWPGYHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-14-4-6-15(7-5-14)19(25)21-8-2-3-16(12-21)20(26)22-9-10-27-13-17(22)11-18(23)24/h4-7,16-17H,2-3,8-13H2,1H3,(H,23,24).
What are the key properties of 2-[4-[1-(4-methylbenzoyl)piperidine-3-carbonyl]thiomorpholin-3-yl]acetic acid?
2-[4-[1-(4-methylbenzoyl)piperidine-3-carbonyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 390.51 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-methylbenzoyl)piperidine-3-carbonyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 119210383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).