methyl 3-[2-(benzylamino)acetyl]-5,5-dimethyl-2-phenyl-1,3-thiazolidine-4-carboxylate;hydrochloride

C22H27ClN2O3S — CID 3074207

IUPACmethyl 3-[2-(benzylamino)acetyl]-5,5-dimethyl-2-phenyl-1,3-thiazolidine-4-carboxylate;hydrochloride
SMILESCOC(=O)C1N(C(=O)CNCc2ccccc2)C(c2ccccc2)SC1(C)C.Cl
InChIInChI=1S/C22H26N2O3S.ClH/c1-22(2)19(21(26)27-3)24(20(28-22)17-12-8-5-9-13-17)18(25)15-23-14-16-10-6-4-7-11-16;/h4-13,19-20,23H,14-15H2,1-3H3;1H
InChIKeyXFUIBYSRPXBJNT-UHFFFAOYSA-N
MW434.99 g/mol
LogP3.79
Rot. Bonds6

About methyl 3-[2-(benzylamino)acetyl]-5,5-dimethyl-2-phenyl-1,3-thiazolidine-4-carboxylate;hydrochloride

methyl 3-[2-(benzylamino)acetyl]-5,5-dimethyl-2-phenyl-1,3-thiazolidine-4-carboxylate;hydrochloride (PubChem CID 3074207) has the molecular formula C22H27ClN2O3S and a molecular weight of 434.99 g/mol. Its IUPAC name is methyl 3-[2-(benzylamino)acetyl]-5,5-dimethyl-2-phenyl-1,3-thiazolidine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[2-(benzylamino)acetyl]-5,5-dimethyl-2-phenyl-1,3-thiazolidine-4-carboxylate;hydrochloride
PubChem CID3074207
Molecular FormulaC22H27ClN2O3S
Molecular Weight434.99 g/mol
Exact Mass434.14
IUPAC Namemethyl 3-[2-(benzylamino)acetyl]-5,5-dimethyl-2-phenyl-1,3-thiazolidine-4-carboxylate;hydrochloride
SMILESCOC(=O)C1N(C(=O)CNCc2ccccc2)C(c2ccccc2)SC1(C)C.Cl
InChIInChI=1S/C22H26N2O3S.ClH/c1-22(2)19(21(26)27-3)24(20(28-22)17-12-8-5-9-13-17)18(25)15-23-14-16-10-6-4-7-11-16;/h4-13,19-20,23H,14-15H2,1-3H3;1H
InChIKeyXFUIBYSRPXBJNT-UHFFFAOYSA-N
XLogP3.79
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.99
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(benzylamino)acetyl]-5,5-dimethyl-2-phenyl-1,3-thiazolidine-4-carboxylate;hydrochloride?
The IUPAC name of methyl 3-[2-(benzylamino)acetyl]-5,5-dimethyl-2-phenyl-1,3-thiazolidine-4-carboxylate;hydrochloride (CID 3074207) is methyl 3-[2-(benzylamino)acetyl]-5,5-dimethyl-2-phenyl-1,3-thiazolidine-4-carboxylate;hydrochloride.
What is the SMILES notation for methyl 3-[2-(benzylamino)acetyl]-5,5-dimethyl-2-phenyl-1,3-thiazolidine-4-carboxylate;hydrochloride?
The canonical SMILES for methyl 3-[2-(benzylamino)acetyl]-5,5-dimethyl-2-phenyl-1,3-thiazolidine-4-carboxylate;hydrochloride is COC(=O)C1N(C(=O)CNCc2ccccc2)C(c2ccccc2)SC1(C)C.Cl.
What is the InChIKey of methyl 3-[2-(benzylamino)acetyl]-5,5-dimethyl-2-phenyl-1,3-thiazolidine-4-carboxylate;hydrochloride?
The InChIKey is XFUIBYSRPXBJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S.ClH/c1-22(2)19(21(26)27-3)24(20(28-22)17-12-8-5-9-13-17)18(25)15-23-14-16-10-6-4-7-11-16;/h4-13,19-20,23H,14-15H2,1-3H3;1H.
What are the key properties of methyl 3-[2-(benzylamino)acetyl]-5,5-dimethyl-2-phenyl-1,3-thiazolidine-4-carboxylate;hydrochloride?
methyl 3-[2-(benzylamino)acetyl]-5,5-dimethyl-2-phenyl-1,3-thiazolidine-4-carboxylate;hydrochloride has a molecular weight of 434.99 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(benzylamino)acetyl]-5,5-dimethyl-2-phenyl-1,3-thiazolidine-4-carboxylate;hydrochloride is sourced from PubChem (CID 3074207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).