2-[[3-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl-prop-2-enylamino]acetic acid;dihydrochloride

C22H31Cl2N3O4S — CID 69217596

IUPAC2-[[3-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl-prop-2-enylamino]acetic acid;dihydrochloride
SMILESC=CCN(CC(=O)O)Cc1cccc(OCCc2nc(N3CCOCC3)sc2C)c1.Cl.Cl
InChIInChI=1S/C22H29N3O4S.2ClH/c1-3-8-24(16-21(26)27)15-18-5-4-6-19(14-18)29-11-7-20-17(2)30-22(23-20)25-9-12-28-13-10-25;;/h3-6,14H,1,7-13,15-16H2,2H3,(H,26,27);2*1H
InChIKeyZCOOMUAYJLOHPF-UHFFFAOYSA-N
MW504.48 g/mol
LogP3.83
Rot. Bonds11

About 2-[[3-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl-prop-2-enylamino]acetic acid;dihydrochloride

2-[[3-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl-prop-2-enylamino]acetic acid;dihydrochloride (PubChem CID 69217596) has the molecular formula C22H31Cl2N3O4S and a molecular weight of 504.48 g/mol. Its IUPAC name is 2-[[3-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl-prop-2-enylamino]acetic acid;dihydrochloride.

Molecular Properties

Compound Name2-[[3-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl-prop-2-enylamino]acetic acid;dihydrochloride
PubChem CID69217596
Molecular FormulaC22H31Cl2N3O4S
Molecular Weight504.48 g/mol
Exact Mass503.14
IUPAC Name2-[[3-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl-prop-2-enylamino]acetic acid;dihydrochloride
SMILESC=CCN(CC(=O)O)Cc1cccc(OCCc2nc(N3CCOCC3)sc2C)c1.Cl.Cl
InChIInChI=1S/C22H29N3O4S.2ClH/c1-3-8-24(16-21(26)27)15-18-5-4-6-19(14-18)29-11-7-20-17(2)30-22(23-20)25-9-12-28-13-10-25;;/h3-6,14H,1,7-13,15-16H2,2H3,(H,26,27);2*1H
InChIKeyZCOOMUAYJLOHPF-UHFFFAOYSA-N
XLogP3.83
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.48
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl-prop-2-enylamino]acetic acid;dihydrochloride?
The IUPAC name of 2-[[3-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl-prop-2-enylamino]acetic acid;dihydrochloride (CID 69217596) is 2-[[3-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl-prop-2-enylamino]acetic acid;dihydrochloride.
What is the SMILES notation for 2-[[3-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl-prop-2-enylamino]acetic acid;dihydrochloride?
The canonical SMILES for 2-[[3-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl-prop-2-enylamino]acetic acid;dihydrochloride is C=CCN(CC(=O)O)Cc1cccc(OCCc2nc(N3CCOCC3)sc2C)c1.Cl.Cl.
What is the InChIKey of 2-[[3-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl-prop-2-enylamino]acetic acid;dihydrochloride?
The InChIKey is ZCOOMUAYJLOHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S.2ClH/c1-3-8-24(16-21(26)27)15-18-5-4-6-19(14-18)29-11-7-20-17(2)30-22(23-20)25-9-12-28-13-10-25;;/h3-6,14H,1,7-13,15-16H2,2H3,(H,26,27);2*1H.
What are the key properties of 2-[[3-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl-prop-2-enylamino]acetic acid;dihydrochloride?
2-[[3-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl-prop-2-enylamino]acetic acid;dihydrochloride has a molecular weight of 504.48 g/mol, XLogP of 3.83, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl-prop-2-enylamino]acetic acid;dihydrochloride is sourced from PubChem (CID 69217596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).