ethyl 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoate

C28H29ClN4O4S — CID 59988733

IUPACethyl 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoate
SMILESCCOC(=O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)no1)c1cnc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C28H29ClN4O4S/c1-2-35-26(34)15-20(24-17-31-28(38-24)19-5-8-21(29)9-6-19)14-23-16-25(33-37-23)36-13-11-22-10-7-18-4-3-12-30-27(18)32-22/h5-10,16-17,20H,2-4,11-15H2,1H3,(H,30,32)
InChIKeyRFRKMSRYSDUTNC-UHFFFAOYSA-N
MW553.08 g/mol
LogP6.11
Rot. Bonds11

About ethyl 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoate

ethyl 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoate (PubChem CID 59988733) has the molecular formula C28H29ClN4O4S and a molecular weight of 553.08 g/mol. Its IUPAC name is ethyl 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoate.

Molecular Properties

Compound Nameethyl 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoate
PubChem CID59988733
Molecular FormulaC28H29ClN4O4S
Molecular Weight553.08 g/mol
Exact Mass552.16
IUPAC Nameethyl 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoate
SMILESCCOC(=O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)no1)c1cnc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C28H29ClN4O4S/c1-2-35-26(34)15-20(24-17-31-28(38-24)19-5-8-21(29)9-6-19)14-23-16-25(33-37-23)36-13-11-22-10-7-18-4-3-12-30-27(18)32-22/h5-10,16-17,20H,2-4,11-15H2,1H3,(H,30,32)
InChIKeyRFRKMSRYSDUTNC-UHFFFAOYSA-N
XLogP6.11
TPSA99.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.08
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoate?
The IUPAC name of ethyl 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoate (CID 59988733) is ethyl 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoate.
What is the SMILES notation for ethyl 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoate?
The canonical SMILES for ethyl 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoate is CCOC(=O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)no1)c1cnc(-c2ccc(Cl)cc2)s1.
What is the InChIKey of ethyl 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoate?
The InChIKey is RFRKMSRYSDUTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O4S/c1-2-35-26(34)15-20(24-17-31-28(38-24)19-5-8-21(29)9-6-19)14-23-16-25(33-37-23)36-13-11-22-10-7-18-4-3-12-30-27(18)32-22/h5-10,16-17,20H,2-4,11-15H2,1H3,(H,30,32).
What are the key properties of ethyl 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoate?
ethyl 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoate has a molecular weight of 553.08 g/mol, XLogP of 6.11, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoate is sourced from PubChem (CID 59988733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).