4-[[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]methyl]benzoic acid

C15H16N2O2S — CID 122032054

IUPAC4-[[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCc2nc(C3CC3)cs2)cc1
InChIInChI=1S/C15H16N2O2S/c18-15(19)12-3-1-10(2-4-12)7-16-8-14-17-13(9-20-14)11-5-6-11/h1-4,9,11,16H,5-8H2,(H,18,19)
InChIKeyHAOZWFKFMBMTQG-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.01
Rot. Bonds6

About 4-[[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]methyl]benzoic acid

4-[[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]methyl]benzoic acid (PubChem CID 122032054) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 4-[[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]methyl]benzoic acid
PubChem CID122032054
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name4-[[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCc2nc(C3CC3)cs2)cc1
InChIInChI=1S/C15H16N2O2S/c18-15(19)12-3-1-10(2-4-12)7-16-8-14-17-13(9-20-14)11-5-6-11/h1-4,9,11,16H,5-8H2,(H,18,19)
InChIKeyHAOZWFKFMBMTQG-UHFFFAOYSA-N
XLogP3.01
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]benzoic acid
CID 120509449
4-[[(2-cyclopropyl-1,3-oxazol-5-yl)methylamino]methyl]benzoic acid
CID 122035175
CID 68792488
CID 68792488
N-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-2-ethylbutan-1-amine
CID 115757175
N-[[4-(oxan-4-yl)-1,3-thiazol-2-yl]methyl]ethanamine;hydrochloride
CID 120558388
4-[(cyclooctylmethylamino)methyl]benzoic acid
CID 122030513
4-[[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylamino]methyl]benzoic acid
CID 99796604
4-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
CID 168845586
4-cyclopropyl-1,3-thiazole-2-carboxylic acid
CID 51063804
2-[1-[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 166263805
N-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-2-hydroxycyclopentane-1-carboxamide
CID 110016376
1-N,4-N-bis(4-cyclopropyl-1,3-thiazol-2-yl)benzene-1,4-dicarboxamide
CID 32869371

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]methyl]benzoic acid (CID 122032054) is 4-[[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]methyl]benzoic acid is O=C(O)c1ccc(CNCc2nc(C3CC3)cs2)cc1.
What is the InChIKey of 4-[[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]methyl]benzoic acid?
The InChIKey is HAOZWFKFMBMTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c18-15(19)12-3-1-10(2-4-12)7-16-8-14-17-13(9-20-14)11-5-6-11/h1-4,9,11,16H,5-8H2,(H,18,19).
What are the key properties of 4-[[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]methyl]benzoic acid?
4-[[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]methyl]benzoic acid has a molecular weight of 288.37 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 122032054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).