(4-ethylphenyl)-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone

C23H25FN2O2S — CID 3920651

IUPAC(4-ethylphenyl)-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone
SMILESCCc1ccc(C(=O)N2CCC3(CC2)SCCN3C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H25FN2O2S/c1-2-17-3-5-18(6-4-17)21(27)25-13-11-23(12-14-25)26(15-16-29-23)22(28)19-7-9-20(24)10-8-19/h3-10H,2,11-16H2,1H3
InChIKeyNKGAHPSTVDLRRN-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.21
Rot. Bonds3

About (4-ethylphenyl)-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone

(4-ethylphenyl)-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone (PubChem CID 3920651) has the molecular formula C23H25FN2O2S and a molecular weight of 412.53 g/mol. Its IUPAC name is (4-ethylphenyl)-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone.

Molecular Properties

Compound Name(4-ethylphenyl)-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone
PubChem CID3920651
Molecular FormulaC23H25FN2O2S
Molecular Weight412.53 g/mol
Exact Mass412.16
IUPAC Name(4-ethylphenyl)-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone
SMILESCCc1ccc(C(=O)N2CCC3(CC2)SCCN3C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H25FN2O2S/c1-2-17-3-5-18(6-4-17)21(27)25-13-11-23(12-14-25)26(15-16-29-23)22(28)19-7-9-20(24)10-8-19/h3-10H,2,11-16H2,1H3
InChIKeyNKGAHPSTVDLRRN-UHFFFAOYSA-N
XLogP4.21
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4-ethylphenyl)-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone with MolForge

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Related Compounds

[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-fluorophenyl)methanone
CID 3970774
N-(3-ethylphenyl)-4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42773855
1-[8-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-methylbutan-1-one
CID 3911239
1-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]nonan-1-one
CID 42773806
N-butyl-4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 4527449
(4-butylphenyl)-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 42773616
N-(4-ethylphenyl)-4-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3391002
[4-(4-bromobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-hexylphenyl)methanone
CID 3878934
[4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-pentylphenyl)methanone
CID 4695603
(4-fluorophenyl)-(1-thia-4-aza-8-azoniaspiro[4.5]decan-4-yl)methanone
CID 7235012
[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone
CID 5214428
4-(4-bromobenzoyl)-N-ethyl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3439300

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl)-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone?
The IUPAC name of (4-ethylphenyl)-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone (CID 3920651) is (4-ethylphenyl)-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone.
What is the SMILES notation for (4-ethylphenyl)-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone?
The canonical SMILES for (4-ethylphenyl)-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone is CCc1ccc(C(=O)N2CCC3(CC2)SCCN3C(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of (4-ethylphenyl)-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone?
The InChIKey is NKGAHPSTVDLRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O2S/c1-2-17-3-5-18(6-4-17)21(27)25-13-11-23(12-14-25)26(15-16-29-23)22(28)19-7-9-20(24)10-8-19/h3-10H,2,11-16H2,1H3.
What are the key properties of (4-ethylphenyl)-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone?
(4-ethylphenyl)-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone has a molecular weight of 412.53 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl)-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone is sourced from PubChem (CID 3920651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).