(3R,4S)-1-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid

C18H29N3O4S — CID 163310937

IUPAC(3R,4S)-1-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
SMILESCC(C)CC[C@@]1(C(=O)O)CN(C(=O)c2csc(CN(C)C)n2)CC[C@@H]1O
InChIInChI=1S/C18H29N3O4S/c1-12(2)5-7-18(17(24)25)11-21(8-6-14(18)22)16(23)13-10-26-15(19-13)9-20(3)4/h10,12,14,22H,5-9,11H2,1-4H3,(H,24,25)/t14-,18+/m0/s1
InChIKeyYWIJZXMAIFDGQH-KBXCAEBGSA-N
MW383.51 g/mol
LogP1.92
Rot. Bonds7

About (3R,4S)-1-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid

(3R,4S)-1-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid (PubChem CID 163310937) has the molecular formula C18H29N3O4S and a molecular weight of 383.51 g/mol. Its IUPAC name is (3R,4S)-1-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
PubChem CID163310937
Molecular FormulaC18H29N3O4S
Molecular Weight383.51 g/mol
Exact Mass383.19
IUPAC Name(3R,4S)-1-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
SMILESCC(C)CC[C@@]1(C(=O)O)CN(C(=O)c2csc(CN(C)C)n2)CC[C@@H]1O
InChIInChI=1S/C18H29N3O4S/c1-12(2)5-7-18(17(24)25)11-21(8-6-14(18)22)16(23)13-10-26-15(19-13)9-20(3)4/h10,12,14,22H,5-9,11H2,1-4H3,(H,24,25)/t14-,18+/m0/s1
InChIKeyYWIJZXMAIFDGQH-KBXCAEBGSA-N
XLogP1.92
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,4S)-1-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid with MolForge

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Related Compounds

(3R,4R)-1-[3-(dimethylamino)benzoyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 162625582
(3R,4R)-4-hydroxy-1-(4-hydroxy-3,5-dimethylbenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 157020114
(3R,4R)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 163315540
[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)methanone
CID 74237340
[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone
CID 72912973
[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3S,4R)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone
CID 133112216
[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone
CID 72888682
(3R,4R)-4-hydroxy-1-(3-methoxybenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 162635456
(3R,4R)-1-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 157014502
[3-(2-methylpropoxy)pyrrolidin-1-yl]-[2-(2-methylpropyl)-1,3-thiazol-4-yl]methanone
CID 136514652
(3R,4R)-4-hydroxy-3-(3-methylbutyl)-1-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)piperidine-3-carboxylic acid
CID 163310026
1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119355020

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid (CID 163310937) is (3R,4S)-1-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid is CC(C)CC[C@@]1(C(=O)O)CN(C(=O)c2csc(CN(C)C)n2)CC[C@@H]1O.
What is the InChIKey of (3R,4S)-1-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid?
The InChIKey is YWIJZXMAIFDGQH-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H29N3O4S/c1-12(2)5-7-18(17(24)25)11-21(8-6-14(18)22)16(23)13-10-26-15(19-13)9-20(3)4/h10,12,14,22H,5-9,11H2,1-4H3,(H,24,25)/t14-,18+/m0/s1.
What are the key properties of (3R,4S)-1-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid?
(3R,4S)-1-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid has a molecular weight of 383.51 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 163310937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).