(3S)-1-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide

C18H24N3O3S+ — CID 9305149

IUPAC(3S)-1-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide
SMILESCOc1ccc(-c2nc(C[NH+]3CCC[C@H](C(N)=O)C3)cs2)cc1OC
InChIInChI=1S/C18H23N3O3S/c1-23-15-6-5-12(8-16(15)24-2)18-20-14(11-25-18)10-21-7-3-4-13(9-21)17(19)22/h5-6,8,11,13H,3-4,7,9-10H2,1-2H3,(H2,19,22)/p+1/t13-/m0/s1
InChIKeyWHIOAIXIPRNHGM-ZDUSSCGKSA-O
MW362.48 g/mol
LogP1.11
Rot. Bonds6

About (3S)-1-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide

(3S)-1-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide (PubChem CID 9305149) has the molecular formula C18H24N3O3S+ and a molecular weight of 362.48 g/mol. Its IUPAC name is (3S)-1-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide
PubChem CID9305149
Molecular FormulaC18H24N3O3S+
Molecular Weight362.48 g/mol
Exact Mass362.15
IUPAC Name(3S)-1-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide
SMILESCOc1ccc(-c2nc(C[NH+]3CCC[C@H](C(N)=O)C3)cs2)cc1OC
InChIInChI=1S/C18H23N3O3S/c1-23-15-6-5-12(8-16(15)24-2)18-20-14(11-25-18)10-21-7-3-4-13(9-21)17(19)22/h5-6,8,11,13H,3-4,7,9-10H2,1-2H3,(H2,19,22)/p+1/t13-/m0/s1
InChIKeyWHIOAIXIPRNHGM-ZDUSSCGKSA-O
XLogP1.11
TPSA78.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide
CID 8543713
N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 4823194
(3R)-1-[[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide
CID 8543609
(3S)-1-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid
CID 39334602
N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 51148007
1-[2-(aminomethyl)piperidin-1-yl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
CID 119468701
N-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]cyclooctanamine
CID 8558646
(3R)-1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305747
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 40789617
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235380
2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbohydrazide
CID 1478837
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(4-hydroxycyclohexyl)acetamide
CID 78767639

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide?
The IUPAC name of (3S)-1-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide (CID 9305149) is (3S)-1-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide.
What is the SMILES notation for (3S)-1-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide?
The canonical SMILES for (3S)-1-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide is COc1ccc(-c2nc(C[NH+]3CCC[C@H](C(N)=O)C3)cs2)cc1OC.
What is the InChIKey of (3S)-1-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide?
The InChIKey is WHIOAIXIPRNHGM-ZDUSSCGKSA-O. The full InChI is InChI=1S/C18H23N3O3S/c1-23-15-6-5-12(8-16(15)24-2)18-20-14(11-25-18)10-21-7-3-4-13(9-21)17(19)22/h5-6,8,11,13H,3-4,7,9-10H2,1-2H3,(H2,19,22)/p+1/t13-/m0/s1.
What are the key properties of (3S)-1-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide?
(3S)-1-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide has a molecular weight of 362.48 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide is sourced from PubChem (CID 9305149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).