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

C16H20N2O2S — CID 120509449

IUPAC4-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]benzoic acid
SMILESCC(C)(C)c1nc(CNCc2ccc(C(=O)O)cc2)cs1
InChIInChI=1S/C16H20N2O2S/c1-16(2,3)15-18-13(10-21-15)9-17-8-11-4-6-12(7-5-11)14(19)20/h4-7,10,17H,8-9H2,1-3H3,(H,19,20)
InChIKeyXUHREVPDCYTHEP-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.43
Rot. Bonds5

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

4-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]benzoic acid (PubChem CID 120509449) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 4-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]benzoic acid
PubChem CID120509449
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name4-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]benzoic acid
SMILESCC(C)(C)c1nc(CNCc2ccc(C(=O)O)cc2)cs1
InChIInChI=1S/C16H20N2O2S/c1-16(2,3)15-18-13(10-21-15)9-17-8-11-4-6-12(7-5-11)14(19)20/h4-7,10,17H,8-9H2,1-3H3,(H,19,20)
InChIKeyXUHREVPDCYTHEP-UHFFFAOYSA-N
XLogP3.43
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-phenylmethanamine
CID 115586423
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine
CID 51120109
3-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]benzamide
CID 115591998
4-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]-N,N-diethylbenzenesulfonamide
CID 47611564
2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-N-methylacetamide
CID 47285247
2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-N-ethylacetamide
CID 115586443
6-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]hexan-1-ol
CID 103924140
1-(3-bromophenyl)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]methanamine
CID 115597102
2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-1-piperidin-1-ylethanone
CID 115586605
4-[[(4-hydroxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103268504
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-chloroacetamide
CID 146085974
N-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]phenyl]acetamide
CID 115592184

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]benzoic acid (CID 120509449) is 4-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]benzoic acid is CC(C)(C)c1nc(CNCc2ccc(C(=O)O)cc2)cs1.
What is the InChIKey of 4-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]benzoic acid?
The InChIKey is XUHREVPDCYTHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-16(2,3)15-18-13(10-21-15)9-17-8-11-4-6-12(7-5-11)14(19)20/h4-7,10,17H,8-9H2,1-3H3,(H,19,20).
What are the key properties of 4-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]benzoic acid?
4-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]benzoic acid has a molecular weight of 304.42 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 120509449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).