methyl 2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl]amino]acetate

C29H29N3O6S — CID 20815029

IUPACmethyl 2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccc(OCCc2nc(-c3ccncc3)sc2C)cc1)C(=O)Oc1ccc(OC)cc1
InChIInChI=1S/C29H29N3O6S/c1-20-26(31-28(39-20)22-12-15-30-16-13-22)14-17-37-24-6-4-21(5-7-24)18-32(19-27(33)36-3)29(34)38-25-10-8-23(35-2)9-11-25/h4-13,15-16H,14,17-19H2,1-3H3
InChIKeyDEEUPKTVSRTTRB-UHFFFAOYSA-N
MW547.63 g/mol
LogP5.32
Rot. Bonds11

About methyl 2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl]amino]acetate

methyl 2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl]amino]acetate (PubChem CID 20815029) has the molecular formula C29H29N3O6S and a molecular weight of 547.63 g/mol. Its IUPAC name is methyl 2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl]amino]acetate
PubChem CID20815029
Molecular FormulaC29H29N3O6S
Molecular Weight547.63 g/mol
Exact Mass547.18
IUPAC Namemethyl 2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccc(OCCc2nc(-c3ccncc3)sc2C)cc1)C(=O)Oc1ccc(OC)cc1
InChIInChI=1S/C29H29N3O6S/c1-20-26(31-28(39-20)22-12-15-30-16-13-22)14-17-37-24-6-4-21(5-7-24)18-32(19-27(33)36-3)29(34)38-25-10-8-23(35-2)9-11-25/h4-13,15-16H,14,17-19H2,1-3H3
InChIKeyDEEUPKTVSRTTRB-UHFFFAOYSA-N
XLogP5.32
TPSA100.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.63
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl]amino]acetate?
The IUPAC name of methyl 2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl]amino]acetate (CID 20815029) is methyl 2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl]amino]acetate.
What is the SMILES notation for methyl 2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl]amino]acetate?
The canonical SMILES for methyl 2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl]amino]acetate is COC(=O)CN(Cc1ccc(OCCc2nc(-c3ccncc3)sc2C)cc1)C(=O)Oc1ccc(OC)cc1.
What is the InChIKey of methyl 2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl]amino]acetate?
The InChIKey is DEEUPKTVSRTTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O6S/c1-20-26(31-28(39-20)22-12-15-30-16-13-22)14-17-37-24-6-4-21(5-7-24)18-32(19-27(33)36-3)29(34)38-25-10-8-23(35-2)9-11-25/h4-13,15-16H,14,17-19H2,1-3H3.
What are the key properties of methyl 2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl]amino]acetate?
methyl 2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl]amino]acetate has a molecular weight of 547.63 g/mol, XLogP of 5.32, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl]amino]acetate is sourced from PubChem (CID 20815029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).