butyl 4-(5-formyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxylate

C15H22N2O3S — CID 91234564

IUPACbutyl 4-(5-formyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(c2nc(C)c(C=O)s2)CC1
InChIInChI=1S/C15H22N2O3S/c1-3-4-9-20-15(19)17-7-5-12(6-8-17)14-16-11(2)13(10-18)21-14/h10,12H,3-9H2,1-2H3
InChIKeyVCBAXBOQEHRQHP-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.38
Rot. Bonds5

About butyl 4-(5-formyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxylate

butyl 4-(5-formyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxylate (PubChem CID 91234564) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is butyl 4-(5-formyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-(5-formyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
PubChem CID91234564
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Namebutyl 4-(5-formyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(c2nc(C)c(C=O)s2)CC1
InChIInChI=1S/C15H22N2O3S/c1-3-4-9-20-15(19)17-7-5-12(6-8-17)14-16-11(2)13(10-18)21-14/h10,12H,3-9H2,1-2H3
InChIKeyVCBAXBOQEHRQHP-UHFFFAOYSA-N
XLogP3.38
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-{1-[(Tert-butoxy)carbonyl]piperidin-4-yl}-4-methyl-1,3-thiazole-5-carboxylic acid
CID 2795533
(3-Methoxypiperidin-1-yl)-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]methanone
CID 75369392
2-((1-((Tert-butoxy)carbonyl)piperidin-4-yl)methyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 138054100
Ethyl 4-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-1-piperazinecarboxylate
CID 72841569
Ethyl 1-[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]piperidine-4-carboxylate
CID 110676667
Ethyl 2-[1-(2-fluoroethoxycarbonyl)piperidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 137935017
Tert-butyl 4-(5-formyl-4-methyl-1,3-thiazol-2-YL)piperidine-1-carboxylate
CID 4961277
4-Methyl-2-[1-(3-methylbutanoyl)piperidin-4-yl]-1,3-thiazole-5-carboxylic acid
CID 39448199
4-(4-Formyl-5-methyl-thiazol-2-yl)-piperidine-1-carboxylic acid tert-butyl ester
CID 57423794
2-Tert-butyl-4-(5-formyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxylic acid
CID 87553401
4-(5-Formyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxylic acid
CID 140660522
4-(4-Formyl-5-methyl-1,3-thiazol-2-yl)piperidine-1-carboxylic acid
CID 154163856

Frequently Asked Questions

What is the IUPAC name of butyl 4-(5-formyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxylate?
The IUPAC name of butyl 4-(5-formyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxylate (CID 91234564) is butyl 4-(5-formyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for butyl 4-(5-formyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxylate?
The canonical SMILES for butyl 4-(5-formyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxylate is CCCCOC(=O)N1CCC(c2nc(C)c(C=O)s2)CC1.
What is the InChIKey of butyl 4-(5-formyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxylate?
The InChIKey is VCBAXBOQEHRQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-3-4-9-20-15(19)17-7-5-12(6-8-17)14-16-11(2)13(10-18)21-14/h10,12H,3-9H2,1-2H3.
What are the key properties of butyl 4-(5-formyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxylate?
butyl 4-(5-formyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxylate has a molecular weight of 310.42 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(5-formyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 91234564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).