2-[[bis(prop-2-enyl)amino]methyl]-4-cyclobutyl-1,3-thiazole-5-carboxylic acid

C15H20N2O2S — CID 82227497

IUPAC2-[[bis(prop-2-enyl)amino]methyl]-4-cyclobutyl-1,3-thiazole-5-carboxylic acid
SMILESC=CCN(CC=C)Cc1nc(C2CCC2)c(C(=O)O)s1
InChIInChI=1S/C15H20N2O2S/c1-3-8-17(9-4-2)10-12-16-13(11-6-5-7-11)14(20-12)15(18)19/h3-4,11H,1-2,5-10H2,(H,18,19)
InChIKeyPAAWPWBVBYVNTD-UHFFFAOYSA-N
MW292.40 g/mol
LogP3.28
Rot. Bonds8

About 2-[[bis(prop-2-enyl)amino]methyl]-4-cyclobutyl-1,3-thiazole-5-carboxylic acid

2-[[bis(prop-2-enyl)amino]methyl]-4-cyclobutyl-1,3-thiazole-5-carboxylic acid (PubChem CID 82227497) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 2-[[bis(prop-2-enyl)amino]methyl]-4-cyclobutyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[bis(prop-2-enyl)amino]methyl]-4-cyclobutyl-1,3-thiazole-5-carboxylic acid
PubChem CID82227497
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name2-[[bis(prop-2-enyl)amino]methyl]-4-cyclobutyl-1,3-thiazole-5-carboxylic acid
SMILESC=CCN(CC=C)Cc1nc(C2CCC2)c(C(=O)O)s1
InChIInChI=1S/C15H20N2O2S/c1-3-8-17(9-4-2)10-12-16-13(11-6-5-7-11)14(20-12)15(18)19/h3-4,11H,1-2,5-10H2,(H,18,19)
InChIKeyPAAWPWBVBYVNTD-UHFFFAOYSA-N
XLogP3.28
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-cyclobutyl-1,3-thiazole-5-carboxylic acid
CID 105471885
4-cyclopropyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxylic acid
CID 82227605
4-cyclopropyl-2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazole-5-carboxylic acid
CID 82227364
5-[[bis(prop-2-enyl)amino]methyl]-2-ethyl-1,3-thiazole-4-carboxylic acid
CID 82069098
4-cyclohexyl-2-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 82226726
4-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazole-5-carboxylic acid
CID 94970953
4-(4-butylcyclohexyl)-2-propyl-1,3-thiazole-5-carboxylic acid
CID 94970667
2-[(2-bromophenyl)methyl]-4-cyclopropyl-1,3-thiazole-5-carboxylic acid
CID 114360188
4-cyclobutyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylic acid
CID 82226657
4-cyclopropyl-2-[(2-methoxyethylamino)methyl]-1,3-thiazole-5-carboxylic acid
CID 114358688
2-[(4-chlorophenyl)sulfanylmethyl]-4-cyclopropyl-1,3-thiazole-5-carboxylic acid
CID 114360231
2-methyl-4-piperidin-4-yl-1,3-thiazole-5-carboxylic acid
CID 105484003

Frequently Asked Questions

What is the IUPAC name of 2-[[bis(prop-2-enyl)amino]methyl]-4-cyclobutyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[bis(prop-2-enyl)amino]methyl]-4-cyclobutyl-1,3-thiazole-5-carboxylic acid (CID 82227497) is 2-[[bis(prop-2-enyl)amino]methyl]-4-cyclobutyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[bis(prop-2-enyl)amino]methyl]-4-cyclobutyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[bis(prop-2-enyl)amino]methyl]-4-cyclobutyl-1,3-thiazole-5-carboxylic acid is C=CCN(CC=C)Cc1nc(C2CCC2)c(C(=O)O)s1.
What is the InChIKey of 2-[[bis(prop-2-enyl)amino]methyl]-4-cyclobutyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is PAAWPWBVBYVNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-3-8-17(9-4-2)10-12-16-13(11-6-5-7-11)14(20-12)15(18)19/h3-4,11H,1-2,5-10H2,(H,18,19).
What are the key properties of 2-[[bis(prop-2-enyl)amino]methyl]-4-cyclobutyl-1,3-thiazole-5-carboxylic acid?
2-[[bis(prop-2-enyl)amino]methyl]-4-cyclobutyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 292.40 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis(prop-2-enyl)amino]methyl]-4-cyclobutyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82227497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).