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

C21H20ClFN2O2S — CID 3970774

IUPAC[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCC2(CC1)SCCN2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClFN2O2S/c22-17-5-1-16(2-6-17)20(27)25-13-14-28-21(25)9-11-24(12-10-21)19(26)15-3-7-18(23)8-4-15/h1-8H,9-14H2
InChIKeyYHVKYDBBMHDGQK-UHFFFAOYSA-N
MW418.92 g/mol
LogP4.30
Rot. Bonds2

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

[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-fluorophenyl)methanone (PubChem CID 3970774) has the molecular formula C21H20ClFN2O2S and a molecular weight of 418.92 g/mol. Its IUPAC name is [4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-fluorophenyl)methanone
PubChem CID3970774
Molecular FormulaC21H20ClFN2O2S
Molecular Weight418.92 g/mol
Exact Mass418.09
IUPAC Name[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCC2(CC1)SCCN2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClFN2O2S/c22-17-5-1-16(2-6-17)20(27)25-13-14-28-21(25)9-11-24(12-10-21)19(26)15-3-7-18(23)8-4-15/h1-8H,9-14H2
InChIKeyYHVKYDBBMHDGQK-UHFFFAOYSA-N
XLogP4.30
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-ethylphenyl)-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 3920651
1-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one
CID 4034139
4-(4-chlorobenzoyl)-N-(2,4-difluorophenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3881724
(4-chlorophenyl)-[8-(thiophene-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 4312387
(4-butylphenyl)-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 42773616
(4-bromophenyl)-[8-(3,5-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 3452448
(4-chlorophenyl)-[8-(naphthalene-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 3930826
(4-fluorophenyl)-(1-thia-4-aza-8-azoniaspiro[4.5]decan-4-yl)methanone
CID 7235012
1-[8-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-methylbutan-1-one
CID 3911239
[8-(2,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-methylphenyl)methanone
CID 3985831
1-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-thiophen-2-ylethanone
CID 4015553
1-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]nonan-1-one
CID 42773806

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-fluorophenyl)methanone (CID 3970774) is [4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)N1CCC2(CC1)SCCN2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-fluorophenyl)methanone?
The InChIKey is YHVKYDBBMHDGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O2S/c22-17-5-1-16(2-6-17)20(27)25-13-14-28-21(25)9-11-24(12-10-21)19(26)15-3-7-18(23)8-4-15/h1-8H,9-14H2.
What are the key properties of [4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-fluorophenyl)methanone?
[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-fluorophenyl)methanone has a molecular weight of 418.92 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 3970774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).