4-[(4-phenylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid

C15H18N2O2S — CID 103246064

IUPAC4-[(4-phenylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCC(CCc1ccccc1)NCc1csc(C(=O)O)n1
InChIInChI=1S/C15H18N2O2S/c1-11(7-8-12-5-3-2-4-6-12)16-9-13-10-20-14(17-13)15(18)19/h2-6,10-11,16H,7-9H2,1H3,(H,18,19)
InChIKeyCXQDCXDDUGWQKQ-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.95
Rot. Bonds7

About 4-[(4-phenylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid

4-[(4-phenylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 103246064) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 4-[(4-phenylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4-phenylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID103246064
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name4-[(4-phenylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCC(CCc1ccccc1)NCc1csc(C(=O)O)n1
InChIInChI=1S/C15H18N2O2S/c1-11(7-8-12-5-3-2-4-6-12)16-9-13-10-20-14(17-13)15(18)19/h2-6,10-11,16H,7-9H2,1H3,(H,18,19)
InChIKeyCXQDCXDDUGWQKQ-UHFFFAOYSA-N
XLogP2.95
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(4-phenylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid with MolForge

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Related Compounds

4-[(heptan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103247348
4-[(4-ethylsulfanylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103268696
4-[[(2-methyl-1-thiophen-2-ylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103244696
4-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103257697
4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103246287
4-[[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103262575
4-[[1-(4-ethylphenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103241787
4-[(hexan-3-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103248470
4-[(2-pyridin-2-ylethylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103233886
4-[[(4-hydroxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103268504
4-[[1-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103233985
4-[(octan-4-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 114137702

Frequently Asked Questions

What is the IUPAC name of 4-[(4-phenylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(4-phenylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid (CID 103246064) is 4-[(4-phenylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(4-phenylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(4-phenylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid is CC(CCc1ccccc1)NCc1csc(C(=O)O)n1.
What is the InChIKey of 4-[(4-phenylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is CXQDCXDDUGWQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-11(7-8-12-5-3-2-4-6-12)16-9-13-10-20-14(17-13)15(18)19/h2-6,10-11,16H,7-9H2,1H3,(H,18,19).
What are the key properties of 4-[(4-phenylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid?
4-[(4-phenylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 290.39 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-phenylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 103246064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).