[2-[4-(aminomethyl)phenyl]-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone;hydrochloride

C20H21ClN2O4S — CID 53363958

IUPAC[2-[4-(aminomethyl)phenyl]-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone;hydrochloride
SMILESCOc1cc(C(=O)c2csc(-c3ccc(CN)cc3)n2)cc(OC)c1OC.Cl
InChIInChI=1S/C20H20N2O4S.ClH/c1-24-16-8-14(9-17(25-2)19(16)26-3)18(23)15-11-27-20(22-15)13-6-4-12(10-21)5-7-13;/h4-9,11H,10,21H2,1-3H3;1H
InChIKeyWADDNGKJEIMGKG-UHFFFAOYSA-N
MW420.92 g/mol
LogP3.95
Rot. Bonds7

About [2-[4-(aminomethyl)phenyl]-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone;hydrochloride

[2-[4-(aminomethyl)phenyl]-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone;hydrochloride (PubChem CID 53363958) has the molecular formula C20H21ClN2O4S and a molecular weight of 420.92 g/mol. Its IUPAC name is [2-[4-(aminomethyl)phenyl]-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[2-[4-(aminomethyl)phenyl]-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone;hydrochloride
PubChem CID53363958
Molecular FormulaC20H21ClN2O4S
Molecular Weight420.92 g/mol
Exact Mass420.09
IUPAC Name[2-[4-(aminomethyl)phenyl]-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone;hydrochloride
SMILESCOc1cc(C(=O)c2csc(-c3ccc(CN)cc3)n2)cc(OC)c1OC.Cl
InChIInChI=1S/C20H20N2O4S.ClH/c1-24-16-8-14(9-17(25-2)19(16)26-3)18(23)15-11-27-20(22-15)13-6-4-12(10-21)5-7-13;/h4-9,11H,10,21H2,1-3H3;1H
InChIKeyWADDNGKJEIMGKG-UHFFFAOYSA-N
XLogP3.95
TPSA83.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(3,4,5-Trimethoxybenzoyl)-2-phenylthiazole
CID 25227430
Smart-F
CID 25227431
[2-(4-Bromophenyl)-4-thiazolyl](3,4,5-trimethoxyphenyl)methanone
CID 25257458
[2-(4-Ethylphenyl)-4-thiazolyl](3,4,5-trimethoxyphenyl)methanone
CID 25257690
[2-(2-Thienyl)-4-thiazolyl](3,4,5-trimethoxyphenyl)methanone
CID 25257692
(3,5-Dimethoxyphenyl)(2-phenyl-4-thiazolyl)methanone
CID 25258606
[2-(4-Methylphenyl)-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 25258609
[2-(2-Fluorophenyl)-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 25258610
[2-(3-Fluorophenyl)-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 25258829
[2-(3,4-Dimethoxyphenyl)-4-thiazolyl](3,4,5-trimethoxyphenyl)methanone
CID 25258830
[2-(4-Nitrophenyl)-4-thiazolyl](3,4,5-trimethoxyphenyl)methanone
CID 25258831
4-[4-(3,4,5-Trimethoxybenzoyl)-2-thiazolyl]benzonitrile
CID 25258832

Frequently Asked Questions

What is the IUPAC name of [2-[4-(aminomethyl)phenyl]-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone;hydrochloride?
The IUPAC name of [2-[4-(aminomethyl)phenyl]-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone;hydrochloride (CID 53363958) is [2-[4-(aminomethyl)phenyl]-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone;hydrochloride.
What is the SMILES notation for [2-[4-(aminomethyl)phenyl]-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone;hydrochloride?
The canonical SMILES for [2-[4-(aminomethyl)phenyl]-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone;hydrochloride is COc1cc(C(=O)c2csc(-c3ccc(CN)cc3)n2)cc(OC)c1OC.Cl.
What is the InChIKey of [2-[4-(aminomethyl)phenyl]-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone;hydrochloride?
The InChIKey is WADDNGKJEIMGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S.ClH/c1-24-16-8-14(9-17(25-2)19(16)26-3)18(23)15-11-27-20(22-15)13-6-4-12(10-21)5-7-13;/h4-9,11H,10,21H2,1-3H3;1H.
What are the key properties of [2-[4-(aminomethyl)phenyl]-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone;hydrochloride?
[2-[4-(aminomethyl)phenyl]-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone;hydrochloride has a molecular weight of 420.92 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(aminomethyl)phenyl]-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone;hydrochloride is sourced from PubChem (CID 53363958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).