1-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-thiophen-2-ylethanone

C20H21ClN2O2S2 — CID 4015553

IUPAC1-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCC2(CC1)SCCN2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN2O2S2/c21-16-5-3-15(4-6-16)19(25)23-11-13-27-20(23)7-9-22(10-8-20)18(24)14-17-2-1-12-26-17/h1-6,12H,7-11,13-14H2
InChIKeyYSIZHLDAOYVFID-UHFFFAOYSA-N
MW420.99 g/mol
LogP4.15
Rot. Bonds3

About 1-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-thiophen-2-ylethanone

1-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-thiophen-2-ylethanone (PubChem CID 4015553) has the molecular formula C20H21ClN2O2S2 and a molecular weight of 420.99 g/mol. Its IUPAC name is 1-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-thiophen-2-ylethanone
PubChem CID4015553
Molecular FormulaC20H21ClN2O2S2
Molecular Weight420.99 g/mol
Exact Mass420.07
IUPAC Name1-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCC2(CC1)SCCN2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN2O2S2/c21-16-5-3-15(4-6-16)19(25)23-11-13-27-20(23)7-9-22(10-8-20)18(24)14-17-2-1-12-26-17/h1-6,12H,7-11,13-14H2
InChIKeyYSIZHLDAOYVFID-UHFFFAOYSA-N
XLogP4.15
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.99
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-thiophen-2-ylethanone with MolForge

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Related Compounds

(4-chlorophenyl)-[8-(thiophene-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 4312387
1-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one
CID 4034139
[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-fluorophenyl)methanone
CID 3970774
(4-chlorophenyl)-[8-(naphthalene-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 3930826
(4-butylphenyl)-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 42773616
1-[4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 42774035
2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
1-[4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylethanone
CID 3315052
(4-bromophenyl)-[8-(3,5-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 3452448
[8-(4-chlorophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-methylphenyl)methanone
CID 3959670
1-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 113074569
[8-(2,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-methylphenyl)methanone
CID 3985831

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-thiophen-2-ylethanone (CID 4015553) is 1-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1CCC2(CC1)SCCN2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-thiophen-2-ylethanone?
The InChIKey is YSIZHLDAOYVFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2S2/c21-16-5-3-15(4-6-16)19(25)23-11-13-27-20(23)7-9-22(10-8-20)18(24)14-17-2-1-12-26-17/h1-6,12H,7-11,13-14H2.
What are the key properties of 1-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-thiophen-2-ylethanone?
1-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-thiophen-2-ylethanone has a molecular weight of 420.99 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 4015553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).