(3S)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]piperidine-3-carboxylic acid

C18H20N2O3S2 — CID 119173516

IUPAC(3S)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]piperidine-3-carboxylic acid
SMILESCc1nc(CSc2ccccc2C(=O)N2CCC[C@H](C(=O)O)C2)cs1
InChIInChI=1S/C18H20N2O3S2/c1-12-19-14(10-24-12)11-25-16-7-3-2-6-15(16)17(21)20-8-4-5-13(9-20)18(22)23/h2-3,6-7,10,13H,4-5,8-9,11H2,1H3,(H,22,23)/t13-/m0/s1
InChIKeyDKXQGIMVMSIYAO-ZDUSSCGKSA-N
MW376.50 g/mol
LogP3.68
Rot. Bonds5

About (3S)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]piperidine-3-carboxylic acid

(3S)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]piperidine-3-carboxylic acid (PubChem CID 119173516) has the molecular formula C18H20N2O3S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is (3S)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]piperidine-3-carboxylic acid
PubChem CID119173516
Molecular FormulaC18H20N2O3S2
Molecular Weight376.50 g/mol
Exact Mass376.09
IUPAC Name(3S)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]piperidine-3-carboxylic acid
SMILESCc1nc(CSc2ccccc2C(=O)N2CCC[C@H](C(=O)O)C2)cs1
InChIInChI=1S/C18H20N2O3S2/c1-12-19-14(10-24-12)11-25-16-7-3-2-6-15(16)17(21)20-8-4-5-13(9-20)18(22)23/h2-3,6-7,10,13H,4-5,8-9,11H2,1H3,(H,22,23)/t13-/m0/s1
InChIKeyDKXQGIMVMSIYAO-ZDUSSCGKSA-N
XLogP3.68
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

(3R)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid
CID 81118867
(3S)-1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperidine-3-carboxylic acid
CID 119113694
2-cyclopentyl-1-[4-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]piperazin-1-yl]ethanone
CID 55566985
4-hydroxy-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]piperidine-4-carboxylic acid
CID 119250807
(3R)-1-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoyl]piperidine-3-carboxylic acid
CID 124574822
[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 31306162
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 16607034
[3-(methylamino)piperidin-1-yl]-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone;dihydrochloride
CID 119492611
N-[2-(aminomethyl)cyclopentyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 119600746
(3R)-1-(naphthalene-1-carbonyl)piperidine-3-carboxylic acid
CID 7131658
1-[[3-[[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 138042381
N-[2-(aminomethyl)cyclopentyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide;dihydrochloride
CID 119600745

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]piperidine-3-carboxylic acid (CID 119173516) is (3S)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]piperidine-3-carboxylic acid is Cc1nc(CSc2ccccc2C(=O)N2CCC[C@H](C(=O)O)C2)cs1.
What is the InChIKey of (3S)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]piperidine-3-carboxylic acid?
The InChIKey is DKXQGIMVMSIYAO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20N2O3S2/c1-12-19-14(10-24-12)11-25-16-7-3-2-6-15(16)17(21)20-8-4-5-13(9-20)18(22)23/h2-3,6-7,10,13H,4-5,8-9,11H2,1H3,(H,22,23)/t13-/m0/s1.
What are the key properties of (3S)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]piperidine-3-carboxylic acid?
(3S)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]piperidine-3-carboxylic acid has a molecular weight of 376.50 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119173516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).