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

C25H29N3O3S — CID 54398088

IUPACethyl (3S)-4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]-3-(1,3-thiazol-2-yl)butanoate
SMILESCCOC(=O)C[C@H](Cc1ccc(OCCc2ccc3c(n2)NCCC3)cc1)c1nccs1
InChIInChI=1S/C25H29N3O3S/c1-2-30-23(29)17-20(25-27-13-15-32-25)16-18-5-9-22(10-6-18)31-14-11-21-8-7-19-4-3-12-26-24(19)28-21/h5-10,13,15,20H,2-4,11-12,14,16-17H2,1H3,(H,26,28)/t20-/m0/s1
InChIKeyVLLHXLPASLZPDG-FQEVSTJZSA-N
MW451.59 g/mol
LogP4.80
Rot. Bonds10

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

ethyl (3S)-4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]-3-(1,3-thiazol-2-yl)butanoate (PubChem CID 54398088) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is ethyl (3S)-4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]-3-(1,3-thiazol-2-yl)butanoate.

Molecular Properties

Compound Nameethyl (3S)-4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]-3-(1,3-thiazol-2-yl)butanoate
PubChem CID54398088
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Nameethyl (3S)-4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]-3-(1,3-thiazol-2-yl)butanoate
SMILESCCOC(=O)C[C@H](Cc1ccc(OCCc2ccc3c(n2)NCCC3)cc1)c1nccs1
InChIInChI=1S/C25H29N3O3S/c1-2-30-23(29)17-20(25-27-13-15-32-25)16-18-5-9-22(10-6-18)31-14-11-21-8-7-19-4-3-12-26-24(19)28-21/h5-10,13,15,20H,2-4,11-12,14,16-17H2,1H3,(H,26,28)/t20-/m0/s1
InChIKeyVLLHXLPASLZPDG-FQEVSTJZSA-N
XLogP4.80
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (3S)-3-pyridin-2-yl-4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]butanoate
CID 91046046
ethyl 3-pyridin-3-yl-4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]butanoate
CID 91126307
(3R)-4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-3-(1,3-thiazol-2-yl)butanoic acid
CID 54368391
ethyl 3-pyridin-4-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoate
CID 67426707
ethyl 3-(2-bromo-5-tert-butylphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate
CID 153388742
ethyl 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoate
CID 59988811
ethyl (3S)-3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate
CID 59981028
ethyl 6-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]hexanoate
CID 91095666
2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]ethanesulfinic acid
CID 134341743
2-[2,2-dimethyl-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]cyclopropyl]acetic acid
CID 22347519
ethyl 2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]acetate
CID 22008742
ethyl (3R)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]butanoate
CID 142348310

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]-3-(1,3-thiazol-2-yl)butanoate?
The IUPAC name of ethyl (3S)-4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]-3-(1,3-thiazol-2-yl)butanoate (CID 54398088) is ethyl (3S)-4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]-3-(1,3-thiazol-2-yl)butanoate.
What is the SMILES notation for ethyl (3S)-4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]-3-(1,3-thiazol-2-yl)butanoate?
The canonical SMILES for ethyl (3S)-4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]-3-(1,3-thiazol-2-yl)butanoate is CCOC(=O)C[C@H](Cc1ccc(OCCc2ccc3c(n2)NCCC3)cc1)c1nccs1.
What is the InChIKey of ethyl (3S)-4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]-3-(1,3-thiazol-2-yl)butanoate?
The InChIKey is VLLHXLPASLZPDG-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-2-30-23(29)17-20(25-27-13-15-32-25)16-18-5-9-22(10-6-18)31-14-11-21-8-7-19-4-3-12-26-24(19)28-21/h5-10,13,15,20H,2-4,11-12,14,16-17H2,1H3,(H,26,28)/t20-/m0/s1.
What are the key properties of ethyl (3S)-4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]-3-(1,3-thiazol-2-yl)butanoate?
ethyl (3S)-4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]-3-(1,3-thiazol-2-yl)butanoate has a molecular weight of 451.59 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]-3-(1,3-thiazol-2-yl)butanoate is sourced from PubChem (CID 54398088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).