ethyl 1-[[2-(prop-2-enoylamino)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylate

C15H21N3O3S — CID 175454227

IUPACethyl 1-[[2-(prop-2-enoylamino)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylate
SMILESC=CC(=O)Nc1ncc(CN2CCCC(C(=O)OCC)C2)s1
InChIInChI=1S/C15H21N3O3S/c1-3-13(19)17-15-16-8-12(22-15)10-18-7-5-6-11(9-18)14(20)21-4-2/h3,8,11H,1,4-7,9-10H2,2H3,(H,16,17,19)
InChIKeyCZPWNRHCPWRBCA-UHFFFAOYSA-N
MW323.42 g/mol
LogP2.04
Rot. Bonds6

About ethyl 1-[[2-(prop-2-enoylamino)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylate

ethyl 1-[[2-(prop-2-enoylamino)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylate (PubChem CID 175454227) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is ethyl 1-[[2-(prop-2-enoylamino)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[2-(prop-2-enoylamino)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylate
PubChem CID175454227
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Nameethyl 1-[[2-(prop-2-enoylamino)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylate
SMILESC=CC(=O)Nc1ncc(CN2CCCC(C(=O)OCC)C2)s1
InChIInChI=1S/C15H21N3O3S/c1-3-13(19)17-15-16-8-12(22-15)10-18-7-5-6-11(9-18)14(20)21-4-2/h3,8,11H,1,4-7,9-10H2,2H3,(H,16,17,19)
InChIKeyCZPWNRHCPWRBCA-UHFFFAOYSA-N
XLogP2.04
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-(prop-2-enoylamino)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[[2-(prop-2-enoylamino)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylate (CID 175454227) is ethyl 1-[[2-(prop-2-enoylamino)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[[2-(prop-2-enoylamino)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[[2-(prop-2-enoylamino)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylate is C=CC(=O)Nc1ncc(CN2CCCC(C(=O)OCC)C2)s1.
What is the InChIKey of ethyl 1-[[2-(prop-2-enoylamino)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylate?
The InChIKey is CZPWNRHCPWRBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-3-13(19)17-15-16-8-12(22-15)10-18-7-5-6-11(9-18)14(20)21-4-2/h3,8,11H,1,4-7,9-10H2,2H3,(H,16,17,19).
What are the key properties of ethyl 1-[[2-(prop-2-enoylamino)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylate?
ethyl 1-[[2-(prop-2-enoylamino)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylate has a molecular weight of 323.42 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2-(prop-2-enoylamino)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylate is sourced from PubChem (CID 175454227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).