3-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenoxy]propanoic acid

C25H32ClN3O5S — CID 150652781

IUPAC3-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenoxy]propanoic acid
SMILESCC(C)c1nc(C(=O)N2CCOC3(CCN(Cc4cccc(OCCC(=O)O)c4Cl)CC3)C2)cs1
InChIInChI=1S/C25H32ClN3O5S/c1-17(2)23-27-19(15-35-23)24(32)29-11-13-34-25(16-29)7-9-28(10-8-25)14-18-4-3-5-20(22(18)26)33-12-6-21(30)31/h3-5,15,17H,6-14,16H2,1-2H3,(H,30,31)
InChIKeyJCFRFQWJTKIEJC-UHFFFAOYSA-N
MW522.07 g/mol
LogP4.28
Rot. Bonds8

About 3-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenoxy]propanoic acid

3-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenoxy]propanoic acid (PubChem CID 150652781) has the molecular formula C25H32ClN3O5S and a molecular weight of 522.07 g/mol. Its IUPAC name is 3-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenoxy]propanoic acid
PubChem CID150652781
Molecular FormulaC25H32ClN3O5S
Molecular Weight522.07 g/mol
Exact Mass521.18
IUPAC Name3-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenoxy]propanoic acid
SMILESCC(C)c1nc(C(=O)N2CCOC3(CCN(Cc4cccc(OCCC(=O)O)c4Cl)CC3)C2)cs1
InChIInChI=1S/C25H32ClN3O5S/c1-17(2)23-27-19(15-35-23)24(32)29-11-13-34-25(16-29)7-9-28(10-8-25)14-18-4-3-5-20(22(18)26)33-12-6-21(30)31/h3-5,15,17H,6-14,16H2,1-2H3,(H,30,31)
InChIKeyJCFRFQWJTKIEJC-UHFFFAOYSA-N
XLogP4.28
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.07
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenoxy]propanoic acid with MolForge

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Related Compounds

5-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]pentanoic acid
CID 151936131
2-[2-chloro-3-[[4-(2-ethyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethyl propanoate
CID 66964618
3-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]propanamide
CID 71042559
[9-[(4-fluoro-3-prop-1-enylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
CID 123840563
3-[2-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-propylpropanamide
CID 51036403
[9-[2-(5-ethylthiophen-3-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
CID 123744249
[9-[[4-fluoro-3-[2-[(2-methylpropan-2-yl)oxy]ethenyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
CID 78079121
(2,2,2-trifluoroacetyl) 3-[2-[3-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate
CID 87217161
N-butyl-3-[2-[2-chloro-3-[[4-(2-ethyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-(3-hydroxypropyl)propanamide
CID 58168504
tert-butyl 3-[2-[4-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]thiophen-2-yl]ethoxy]propanoate
CID 58168476
[9-[[2-fluoro-3-(2-methoxyethyl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(5-propan-2-ylthiophen-3-yl)methanone
CID 70665470
[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
CID 45239795

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenoxy]propanoic acid?
The IUPAC name of 3-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenoxy]propanoic acid (CID 150652781) is 3-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 3-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenoxy]propanoic acid?
The canonical SMILES for 3-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenoxy]propanoic acid is CC(C)c1nc(C(=O)N2CCOC3(CCN(Cc4cccc(OCCC(=O)O)c4Cl)CC3)C2)cs1.
What is the InChIKey of 3-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenoxy]propanoic acid?
The InChIKey is JCFRFQWJTKIEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O5S/c1-17(2)23-27-19(15-35-23)24(32)29-11-13-34-25(16-29)7-9-28(10-8-25)14-18-4-3-5-20(22(18)26)33-12-6-21(30)31/h3-5,15,17H,6-14,16H2,1-2H3,(H,30,31).
What are the key properties of 3-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenoxy]propanoic acid?
3-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenoxy]propanoic acid has a molecular weight of 522.07 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 150652781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).