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

C26H34ClN3O4S — CID 66964618

IUPAC2-[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
SMILESCCC(=O)OCCc1cccc(CN2CCC3(CC2)CN(C(=O)c2csc(CC)n2)CCO3)c1Cl
InChIInChI=1S/C26H34ClN3O4S/c1-3-22-28-21(17-35-22)25(32)30-13-15-34-26(18-30)9-11-29(12-10-26)16-20-7-5-6-19(24(20)27)8-14-33-23(31)4-2/h5-7,17H,3-4,8-16,18H2,1-2H3
InChIKeyFMTFEIDIOIFAEG-UHFFFAOYSA-N
MW520.10 g/mol
LogP4.36
Rot. Bonds8

About 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

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 (PubChem CID 66964618) has the molecular formula C26H34ClN3O4S and a molecular weight of 520.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID66964618
Molecular FormulaC26H34ClN3O4S
Molecular Weight520.10 g/mol
Exact Mass519.20
IUPAC Name2-[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
SMILESCCC(=O)OCCc1cccc(CN2CCC3(CC2)CN(C(=O)c2csc(CC)n2)CCO3)c1Cl
InChIInChI=1S/C26H34ClN3O4S/c1-3-22-28-21(17-35-22)25(32)30-13-15-34-26(18-30)9-11-29(12-10-26)16-20-7-5-6-19(24(20)27)8-14-33-23(31)4-2/h5-7,17H,3-4,8-16,18H2,1-2H3
InChIKeyFMTFEIDIOIFAEG-UHFFFAOYSA-N
XLogP4.36
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.10
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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-ethyl-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]propanamide
CID 58168548
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
(2-butyl-1,3-thiazol-4-yl)-[9-[(2-fluoro-3-prop-2-enylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone
CID 143843562
(2-ethyl-1,3-thiazol-4-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone
CID 58168456
3-[2-[3-[[4-(2-butyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-chlorophenyl]ethoxy]-N-ethyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide
CID 51038080
tert-butyl 3-[2-[2-chloro-3-[[4-(2-ethyl-4,5-dihydro-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate
CID 70796710
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-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-(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
1-[9-(2-amino-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]ethanone
CID 95043300

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)OCCc1cccc(CN2CCC3(CC2)CN(C(=O)c2csc(CC)n2)CCO3)c1Cl.
What is the InChIKey of 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?
The InChIKey is FMTFEIDIOIFAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN3O4S/c1-3-22-28-21(17-35-22)25(32)30-13-15-34-26(18-30)9-11-29(12-10-26)16-20-7-5-6-19(24(20)27)8-14-33-23(31)4-2/h5-7,17H,3-4,8-16,18H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 520.10 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66964618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).