[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

C25H32FN3O2S — CID 123840563

IUPAC[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
SMILESCC=Cc1cc(CN2CCC3(CC2)CN(C(=O)c2csc(C(C)C)n2)CCO3)ccc1F
InChIInChI=1S/C25H32FN3O2S/c1-4-5-20-14-19(6-7-21(20)26)15-28-10-8-25(9-11-28)17-29(12-13-31-25)24(30)22-16-32-23(27-22)18(2)3/h4-7,14,16,18H,8-13,15,17H2,1-3H3
InChIKeyBUGZYBDNPCZYFN-UHFFFAOYSA-N
MW457.62 g/mol
LogP4.95
Rot. Bonds5

About [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

[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 (PubChem CID 123840563) has the molecular formula C25H32FN3O2S and a molecular weight of 457.62 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID123840563
Molecular FormulaC25H32FN3O2S
Molecular Weight457.62 g/mol
Exact Mass457.22
IUPAC Name[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
SMILESCC=Cc1cc(CN2CCC3(CC2)CN(C(=O)c2csc(C(C)C)n2)CCO3)ccc1F
InChIInChI=1S/C25H32FN3O2S/c1-4-5-20-14-19(6-7-21(20)26)15-28-10-8-25(9-11-28)17-29(12-13-31-25)24(30)22-16-32-23(27-22)18(2)3/h4-7,14,16,18H,8-13,15,17H2,1-3H3
InChIKeyBUGZYBDNPCZYFN-UHFFFAOYSA-N
XLogP4.95
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [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 with MolForge

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Launch Full Analysis

Related Compounds

[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
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
7'-[(1R)-2-[2-[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]ethylamino]-1-hydroxyethyl]-4'-hydroxyspiro[1,3-dioxa-2λ4-thiacyclohept-5-ene-2,1'-3H-1,3-benzothiazole]-2',4,7-trione
CID 141252800
7-[(1R)-2-[2-[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]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;pyridine-3-carboxylic acid
CID 50914169
[9-[[3-[2-[[(2R)-2-[4-(2,2-dimethylpropyl)-2-propan-2-yloxy-2,3-dihydro-1,3-benzothiazol-7-yl]-2-hydroxyethyl]amino]ethyl]-4-fluorophenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
CID 118642564
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
7-[(1R)-2-[2-[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]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;2-hydroxyethanesulfonic acid
CID 50914910
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
(2S)-2-aminobutanedioic acid;7-[(1R)-2-[2-[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]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
CID 50914479
[9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(1,3-thiazol-4-yl)methanone
CID 52950036
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC=Cc1cc(CN2CCC3(CC2)CN(C(=O)c2csc(C(C)C)n2)CCO3)ccc1F.
What is the InChIKey of [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?
The InChIKey is BUGZYBDNPCZYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O2S/c1-4-5-20-14-19(6-7-21(20)26)15-28-10-8-25(9-11-28)17-29(12-13-31-25)24(30)22-16-32-23(27-22)18(2)3/h4-7,14,16,18H,8-13,15,17H2,1-3H3.
What are the key properties of [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?
[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 has a molecular weight of 457.62 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 123840563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).