(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

C26H34FN3O2S — CID 143843562

IUPAC(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
SMILESC=CCc1cccc(CN2CCC3(CC2)CN(C(=O)c2csc(CCCC)n2)CCO3)c1F
InChIInChI=1S/C26H34FN3O2S/c1-3-5-10-23-28-22(18-33-23)25(31)30-15-16-32-26(19-30)11-13-29(14-12-26)17-21-9-6-8-20(7-4-2)24(21)27/h4,6,8-9,18H,2-3,5,7,10-17,19H2,1H3
InChIKeyDAHDTXQOWQVVNS-UHFFFAOYSA-N
MW471.64 g/mol
LogP4.86
Rot. Bonds8

About (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

(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 (PubChem CID 143843562) has the molecular formula C26H34FN3O2S and a molecular weight of 471.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143843562
Molecular FormulaC26H34FN3O2S
Molecular Weight471.64 g/mol
Exact Mass471.24
IUPAC Name(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
SMILESC=CCc1cccc(CN2CCC3(CC2)CN(C(=O)c2csc(CCCC)n2)CCO3)c1F
InChIInChI=1S/C26H34FN3O2S/c1-3-5-10-23-28-22(18-33-23)25(31)30-15-16-32-26(19-30)11-13-29(14-12-26)17-21-9-6-8-20(7-4-2)24(21)27/h4,6,8-9,18H,2-3,5,7,10-17,19H2,1H3
InChIKeyDAHDTXQOWQVVNS-UHFFFAOYSA-N
XLogP4.86
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.64
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
[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
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-[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
(2-ethyl-1,3-thiazol-4-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone
CID 58168456
3-methyl-7-(2-propyl-1,3-thiazole-4-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 56886086
[7-[(1R)-2-[2-[2-fluoro-3-[[4-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate
CID 87343088
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
(2,2-dimethylmorpholin-4-yl)-[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]methanone
CID 56792147
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-[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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCc1cccc(CN2CCC3(CC2)CN(C(=O)c2csc(CCCC)n2)CCO3)c1F.
What is the InChIKey of (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?
The InChIKey is DAHDTXQOWQVVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN3O2S/c1-3-5-10-23-28-22(18-33-23)25(31)30-15-16-32-26(19-30)11-13-29(14-12-26)17-21-9-6-8-20(7-4-2)24(21)27/h4,6,8-9,18H,2-3,5,7,10-17,19H2,1H3.
What are the key properties of (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?
(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 has a molecular weight of 471.64 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143843562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).