4-[[3-[4-(aminomethyl)phenyl]phenyl]methyl]-5-methyl-1,2-thiazole-3-carboxylic acid

C19H18N2O2S — CID 158496680

IUPAC4-[[3-[4-(aminomethyl)phenyl]phenyl]methyl]-5-methyl-1,2-thiazole-3-carboxylic acid
SMILESCc1snc(C(=O)O)c1Cc1cccc(-c2ccc(CN)cc2)c1
InChIInChI=1S/C19H18N2O2S/c1-12-17(18(19(22)23)21-24-12)10-14-3-2-4-16(9-14)15-7-5-13(11-20)6-8-15/h2-9H,10-11,20H2,1H3,(H,22,23)
InChIKeyHJJLODZAZDFFCM-UHFFFAOYSA-N
MW338.43 g/mol
LogP3.87
Rot. Bonds5

About 4-[[3-[4-(aminomethyl)phenyl]phenyl]methyl]-5-methyl-1,2-thiazole-3-carboxylic acid

4-[[3-[4-(aminomethyl)phenyl]phenyl]methyl]-5-methyl-1,2-thiazole-3-carboxylic acid (PubChem CID 158496680) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is 4-[[3-[4-(aminomethyl)phenyl]phenyl]methyl]-5-methyl-1,2-thiazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[3-[4-(aminomethyl)phenyl]phenyl]methyl]-5-methyl-1,2-thiazole-3-carboxylic acid
PubChem CID158496680
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name4-[[3-[4-(aminomethyl)phenyl]phenyl]methyl]-5-methyl-1,2-thiazole-3-carboxylic acid
SMILESCc1snc(C(=O)O)c1Cc1cccc(-c2ccc(CN)cc2)c1
InChIInChI=1S/C19H18N2O2S/c1-12-17(18(19(22)23)21-24-12)10-14-3-2-4-16(9-14)15-7-5-13(11-20)6-8-15/h2-9H,10-11,20H2,1H3,(H,22,23)
InChIKeyHJJLODZAZDFFCM-UHFFFAOYSA-N
XLogP3.87
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(4-methylphenyl)phenyl]methanamine
CID 1392243
3-[3-(aminomethyl)phenyl]benzoic acid;hydrochloride
CID 138038044
4-[[3-(4-fluorophenyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxylic acid
CID 71453563
[3-[4-(aminomethyl)phenyl]phenyl]urea
CID 141415129
2-[3-(aminomethyl)phenyl]-1,3-thiazole-4-carboxylic acid;hydrochloride
CID 52983591
3-phenylbenzamide;(3-phenylphenyl)methanamine;dihydrochloride
CID 154810020
1,4-bis(3-benzylphenyl)benzene
CID 175442136
(3-pyridin-4-ylphenyl)methanamine;dihydrochloride
CID 23086760
ethyl 3-[3-[4-(aminomethyl)phenyl]phenyl]prop-2-enoate
CID 174410498
2-amino-5-[3-(aminomethyl)phenyl]pyridine-3-carboxylic acid
CID 82556129
[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methanamine
CID 116993973
3-[4-(aminomethyl)phenyl]phenol
CID 82038924

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-(aminomethyl)phenyl]phenyl]methyl]-5-methyl-1,2-thiazole-3-carboxylic acid?
The IUPAC name of 4-[[3-[4-(aminomethyl)phenyl]phenyl]methyl]-5-methyl-1,2-thiazole-3-carboxylic acid (CID 158496680) is 4-[[3-[4-(aminomethyl)phenyl]phenyl]methyl]-5-methyl-1,2-thiazole-3-carboxylic acid.
What is the SMILES notation for 4-[[3-[4-(aminomethyl)phenyl]phenyl]methyl]-5-methyl-1,2-thiazole-3-carboxylic acid?
The canonical SMILES for 4-[[3-[4-(aminomethyl)phenyl]phenyl]methyl]-5-methyl-1,2-thiazole-3-carboxylic acid is Cc1snc(C(=O)O)c1Cc1cccc(-c2ccc(CN)cc2)c1.
What is the InChIKey of 4-[[3-[4-(aminomethyl)phenyl]phenyl]methyl]-5-methyl-1,2-thiazole-3-carboxylic acid?
The InChIKey is HJJLODZAZDFFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-12-17(18(19(22)23)21-24-12)10-14-3-2-4-16(9-14)15-7-5-13(11-20)6-8-15/h2-9H,10-11,20H2,1H3,(H,22,23).
What are the key properties of 4-[[3-[4-(aminomethyl)phenyl]phenyl]methyl]-5-methyl-1,2-thiazole-3-carboxylic acid?
4-[[3-[4-(aminomethyl)phenyl]phenyl]methyl]-5-methyl-1,2-thiazole-3-carboxylic acid has a molecular weight of 338.43 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-(aminomethyl)phenyl]phenyl]methyl]-5-methyl-1,2-thiazole-3-carboxylic acid is sourced from PubChem (CID 158496680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).