1-[[2-(prop-2-enoylamino)-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid

C13H17N3O3S — CID 175454306

IUPAC1-[[2-(prop-2-enoylamino)-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid
SMILESC=CC(=O)Nc1ncc(CN2CCC(C(=O)O)CC2)s1
InChIInChI=1S/C13H17N3O3S/c1-2-11(17)15-13-14-7-10(20-13)8-16-5-3-9(4-6-16)12(18)19/h2,7,9H,1,3-6,8H2,(H,18,19)(H,14,15,17)
InChIKeyZDXCXSSRLOVSBS-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.56
Rot. Bonds5

About 1-[[2-(prop-2-enoylamino)-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid

1-[[2-(prop-2-enoylamino)-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 175454306) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 1-[[2-(prop-2-enoylamino)-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(prop-2-enoylamino)-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid
PubChem CID175454306
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name1-[[2-(prop-2-enoylamino)-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid
SMILESC=CC(=O)Nc1ncc(CN2CCC(C(=O)O)CC2)s1
InChIInChI=1S/C13H17N3O3S/c1-2-11(17)15-13-14-7-10(20-13)8-16-5-3-9(4-6-16)12(18)19/h2,7,9H,1,3-6,8H2,(H,18,19)(H,14,15,17)
InChIKeyZDXCXSSRLOVSBS-UHFFFAOYSA-N
XLogP1.56
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(prop-2-enoylamino)-1,3-thiazol-5-yl]methyl]-N-prop-1-en-2-ylpiperidine-3-carboxamide
CID 175454278
methyl N-[5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamate
CID 1258070
N-[5-[(4-phenylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide
CID 86274331
2,2-diphenyl-N-[5-[(4-phenylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 990920
1-[(5-fluorothiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 50896517
N-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]acetamide;dihydrochloride
CID 71308050
3-[5-[(4-aminopiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,1-dicyclohexylurea
CID 87417769
N-[5-[(4-amino-3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]butanamide
CID 165475821
1-[(2-acetamido-1,3-thiazol-5-yl)methyl]-N-cyclohexylpiperidine-3-carboxamide
CID 163368407
tert-butyl 3-[[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 118980447
(3R)-1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 129468818
1-[(5-propyl-1,3-thiazol-2-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122088976

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(prop-2-enoylamino)-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[2-(prop-2-enoylamino)-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid (CID 175454306) is 1-[[2-(prop-2-enoylamino)-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[2-(prop-2-enoylamino)-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[2-(prop-2-enoylamino)-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid is C=CC(=O)Nc1ncc(CN2CCC(C(=O)O)CC2)s1.
What is the InChIKey of 1-[[2-(prop-2-enoylamino)-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid?
The InChIKey is ZDXCXSSRLOVSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-2-11(17)15-13-14-7-10(20-13)8-16-5-3-9(4-6-16)12(18)19/h2,7,9H,1,3-6,8H2,(H,18,19)(H,14,15,17).
What are the key properties of 1-[[2-(prop-2-enoylamino)-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid?
1-[[2-(prop-2-enoylamino)-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 295.36 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(prop-2-enoylamino)-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 175454306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).