2-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]morpholin-2-yl]methyl-methylamino]acetic acid

C18H22ClN3O3S — CID 122043660

IUPAC2-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]morpholin-2-yl]methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)CC1CN(Cc2cnc(-c3ccc(Cl)cc3)s2)CCO1
InChIInChI=1S/C18H22ClN3O3S/c1-21(12-17(23)24)9-15-10-22(6-7-25-15)11-16-8-20-18(26-16)13-2-4-14(19)5-3-13/h2-5,8,15H,6-7,9-12H2,1H3,(H,23,24)
InChIKeyIIJWVVFSDUHLCL-UHFFFAOYSA-N
MW395.91 g/mol
LogP2.68
Rot. Bonds7

About 2-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]morpholin-2-yl]methyl-methylamino]acetic acid

2-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]morpholin-2-yl]methyl-methylamino]acetic acid (PubChem CID 122043660) has the molecular formula C18H22ClN3O3S and a molecular weight of 395.91 g/mol. Its IUPAC name is 2-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]morpholin-2-yl]methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]morpholin-2-yl]methyl-methylamino]acetic acid
PubChem CID122043660
Molecular FormulaC18H22ClN3O3S
Molecular Weight395.91 g/mol
Exact Mass395.11
IUPAC Name2-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]morpholin-2-yl]methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)CC1CN(Cc2cnc(-c3ccc(Cl)cc3)s2)CCO1
InChIInChI=1S/C18H22ClN3O3S/c1-21(12-17(23)24)9-15-10-22(6-7-25-15)11-16-8-20-18(26-16)13-2-4-14(19)5-3-13/h2-5,8,15H,6-7,9-12H2,1H3,(H,23,24)
InChIKeyIIJWVVFSDUHLCL-UHFFFAOYSA-N
XLogP2.68
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]morpholin-2-yl]methyl-methylamino]acetic acid?
The IUPAC name of 2-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]morpholin-2-yl]methyl-methylamino]acetic acid (CID 122043660) is 2-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]morpholin-2-yl]methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]morpholin-2-yl]methyl-methylamino]acetic acid?
The canonical SMILES for 2-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]morpholin-2-yl]methyl-methylamino]acetic acid is CN(CC(=O)O)CC1CN(Cc2cnc(-c3ccc(Cl)cc3)s2)CCO1.
What is the InChIKey of 2-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]morpholin-2-yl]methyl-methylamino]acetic acid?
The InChIKey is IIJWVVFSDUHLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3S/c1-21(12-17(23)24)9-15-10-22(6-7-25-15)11-16-8-20-18(26-16)13-2-4-14(19)5-3-13/h2-5,8,15H,6-7,9-12H2,1H3,(H,23,24).
What are the key properties of 2-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]morpholin-2-yl]methyl-methylamino]acetic acid?
2-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]morpholin-2-yl]methyl-methylamino]acetic acid has a molecular weight of 395.91 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]morpholin-2-yl]methyl-methylamino]acetic acid is sourced from PubChem (CID 122043660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).