3-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid

C15H20N2O3S — CID 76937524

IUPAC3-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid
SMILESCc1nc(C=CC(=O)N2CCC(CCC(=O)O)CC2)cs1
InChIInChI=1S/C15H20N2O3S/c1-11-16-13(10-21-11)3-4-14(18)17-8-6-12(7-9-17)2-5-15(19)20/h3-4,10,12H,2,5-9H2,1H3,(H,19,20)
InChIKeyPRNVJOVEQZFRCW-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.57
Rot. Bonds5

About 3-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid

3-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid (PubChem CID 76937524) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 3-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid
PubChem CID76937524
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name3-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid
SMILESCc1nc(C=CC(=O)N2CCC(CCC(=O)O)CC2)cs1
InChIInChI=1S/C15H20N2O3S/c1-11-16-13(10-21-11)3-4-14(18)17-8-6-12(7-9-17)2-5-15(19)20/h3-4,10,12H,2,5-9H2,1H3,(H,19,20)
InChIKeyPRNVJOVEQZFRCW-UHFFFAOYSA-N
XLogP2.57
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]acetic acid
CID 79614945
3-[1-[3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid
CID 76937508
2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-3-yl]acetic acid
CID 76954170
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 110887273
4-ethyl-1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 114427083
(E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 78835941
3-[1-[3-(5-methylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid
CID 76937489
(E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 41308316
2-methyl-1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 79363987
(2R)-4-[(Z)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]morpholine-2-carboxylic acid
CID 129410663
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 79029117
8-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 91942252

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid (CID 76937524) is 3-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid is Cc1nc(C=CC(=O)N2CCC(CCC(=O)O)CC2)cs1.
What is the InChIKey of 3-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid?
The InChIKey is PRNVJOVEQZFRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-11-16-13(10-21-11)3-4-14(18)17-8-6-12(7-9-17)2-5-15(19)20/h3-4,10,12H,2,5-9H2,1H3,(H,19,20).
What are the key properties of 3-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid?
3-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid has a molecular weight of 308.40 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 76937524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).