4-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbenzoic acid

C16H20N2O2S — CID 63120657

IUPAC4-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NCc1cnc(C(C)(C)C)s1
InChIInChI=1S/C16H20N2O2S/c1-10-7-11(14(19)20)5-6-13(10)17-8-12-9-18-15(21-12)16(2,3)4/h5-7,9,17H,8H2,1-4H3,(H,19,20)
InChIKeyOJQWXHYIHWEIHB-UHFFFAOYSA-N
MW304.42 g/mol
LogP4.06
Rot. Bonds4

About 4-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbenzoic acid

4-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbenzoic acid (PubChem CID 63120657) 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-5-yl)methylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbenzoic acid
PubChem CID63120657
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name4-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NCc1cnc(C(C)(C)C)s1
InChIInChI=1S/C16H20N2O2S/c1-10-7-11(14(19)20)5-6-13(10)17-8-12-9-18-15(21-12)16(2,3)4/h5-7,9,17H,8H2,1-4H3,(H,19,20)
InChIKeyOJQWXHYIHWEIHB-UHFFFAOYSA-N
XLogP4.06
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-methylbenzoic acid
CID 54883669
4-[(4-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid
CID 43736169
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2-ethoxy-4-methylaniline
CID 63120648
4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3-methylbenzoic acid
CID 102833595
4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid
CID 65348016
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N,N-diethyl-3-methylbenzamide
CID 168579788
4-[(4-carbamoylthiophen-2-yl)methylamino]-3-methylbenzoic acid
CID 79614700
4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-methylbenzoic acid
CID 64578614
3-methyl-4-(pyridin-2-ylmethylamino)benzoic acid
CID 6472477
3-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
CID 43736143
2-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-fluoroaniline
CID 63120640
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2-chloro-4-fluoroaniline
CID 63120671

Frequently Asked Questions

What is the IUPAC name of 4-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbenzoic acid?
The IUPAC name of 4-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbenzoic acid (CID 63120657) is 4-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1NCc1cnc(C(C)(C)C)s1.
What is the InChIKey of 4-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbenzoic acid?
The InChIKey is OJQWXHYIHWEIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-10-7-11(14(19)20)5-6-13(10)17-8-12-9-18-15(21-12)16(2,3)4/h5-7,9,17H,8H2,1-4H3,(H,19,20).
What are the key properties of 4-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbenzoic acid?
4-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbenzoic acid has a molecular weight of 304.42 g/mol, XLogP of 4.06, 4 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-5-yl)methylamino]-3-methylbenzoic acid is sourced from PubChem (CID 63120657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).