[4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(3-fluorophenyl)methanone

C21H20F2N2O2S — CID 42773844

IUPAC[4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1CCC2(CC1)SCCN2C(=O)c1ccccc1F
InChIInChI=1S/C21H20F2N2O2S/c22-16-5-3-4-15(14-16)19(26)24-10-8-21(9-11-24)25(12-13-28-21)20(27)17-6-1-2-7-18(17)23/h1-7,14H,8-13H2
InChIKeyRKJQTCMIPVXWAB-UHFFFAOYSA-N
MW402.47 g/mol
LogP3.79
Rot. Bonds2

About [4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(3-fluorophenyl)methanone

[4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(3-fluorophenyl)methanone (PubChem CID 42773844) has the molecular formula C21H20F2N2O2S and a molecular weight of 402.47 g/mol. Its IUPAC name is [4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(3-fluorophenyl)methanone
PubChem CID42773844
Molecular FormulaC21H20F2N2O2S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name[4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1CCC2(CC1)SCCN2C(=O)c1ccccc1F
InChIInChI=1S/C21H20F2N2O2S/c22-16-5-3-4-15(14-16)19(26)24-10-8-21(9-11-24)25(12-13-28-21)20(27)17-6-1-2-7-18(17)23/h1-7,14H,8-13H2
InChIKeyRKJQTCMIPVXWAB-UHFFFAOYSA-N
XLogP3.79
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-fluorobenzoyl)-N,N-dimethyl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 4032810
1-[4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one
CID 4239767
cyclohexyl-[4-(3-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 42773585
N-(3,4-dimethylphenyl)-4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 4237278
3-cyclopentyl-1-[4-(3-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 3948753
N-(3-ethylphenyl)-4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3987468
[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-fluorophenyl)methanone
CID 3970774
4-(2-fluorobenzoyl)-N-(2-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 5028665
[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone
CID 42774046
(3-fluorophenyl)-(8-naphthalen-1-ylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)methanone
CID 3398412
ethyl 2-[[4-(3-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate
CID 3879520
(4-ethylphenyl)-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 3920651

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(3-fluorophenyl)methanone (CID 42773844) is [4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(3-fluorophenyl)methanone is O=C(c1cccc(F)c1)N1CCC2(CC1)SCCN2C(=O)c1ccccc1F.
What is the InChIKey of [4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(3-fluorophenyl)methanone?
The InChIKey is RKJQTCMIPVXWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O2S/c22-16-5-3-4-15(14-16)19(26)24-10-8-21(9-11-24)25(12-13-28-21)20(27)17-6-1-2-7-18(17)23/h1-7,14H,8-13H2.
What are the key properties of [4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(3-fluorophenyl)methanone?
[4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(3-fluorophenyl)methanone has a molecular weight of 402.47 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 42773844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).