methyl 4-[4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl]-4-oxobutanoate

C14H18N2O4S — CID 142983150

IUPACmethyl 4-[4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC(c2nc(C=O)cs2)CC1
InChIInChI=1S/C14H18N2O4S/c1-20-13(19)3-2-12(18)16-6-4-10(5-7-16)14-15-11(8-17)9-21-14/h8-10H,2-7H2,1H3
InChIKeyYJSRYTVAISGCSA-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.61
Rot. Bonds5

About methyl 4-[4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl]-4-oxobutanoate

methyl 4-[4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl]-4-oxobutanoate (PubChem CID 142983150) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is methyl 4-[4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl]-4-oxobutanoate
PubChem CID142983150
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Namemethyl 4-[4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC(c2nc(C=O)cs2)CC1
InChIInChI=1S/C14H18N2O4S/c1-20-13(19)3-2-12(18)16-6-4-10(5-7-16)14-15-11(8-17)9-21-14/h8-10H,2-7H2,1H3
InChIKeyYJSRYTVAISGCSA-UHFFFAOYSA-N
XLogP1.61
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[4-[4-[[2-(4-methylcyclohexyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate
CID 142983097
2-(4-propan-2-ylcyclohexyl)-1,3-thiazole-4-carbaldehyde
CID 65424819
2-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbaldehyde
CID 154065618
methyl 4-oxo-4-[4-[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate
CID 59208943
2-(4-ethylcyclohexyl)-1,3-thiazole-4-carbaldehyde
CID 65393287
methyl 4-[4-[4-[[2-[3-(1,1-difluoroethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate
CID 142982963
N-[3-[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-oxopropyl]acetamide
CID 71931180
methyl 4-[[2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]butanoate
CID 4986353
4-[4-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid
CID 90157530
1-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]pent-4-en-1-one
CID 122151843
2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N-(2-oxothiolan-3-yl)-1,3-thiazole-4-carboxamide
CID 3872297
methyl 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate
CID 69297602

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl]-4-oxobutanoate (CID 142983150) is methyl 4-[4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCC(c2nc(C=O)cs2)CC1.
What is the InChIKey of methyl 4-[4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl]-4-oxobutanoate?
The InChIKey is YJSRYTVAISGCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-20-13(19)3-2-12(18)16-6-4-10(5-7-16)14-15-11(8-17)9-21-14/h8-10H,2-7H2,1H3.
What are the key properties of methyl 4-[4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl]-4-oxobutanoate?
methyl 4-[4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl]-4-oxobutanoate has a molecular weight of 310.38 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 142983150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).