1-[4-(thiophene-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]nonan-1-one

C21H32N2O2S2 — CID 5020903

IUPAC1-[4-(thiophene-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]nonan-1-one
SMILESCCCCCCCCC(=O)N1CCC2(CC1)SCCN2C(=O)c1cccs1
InChIInChI=1S/C21H32N2O2S2/c1-2-3-4-5-6-7-10-19(24)22-13-11-21(12-14-22)23(15-17-27-21)20(25)18-9-8-16-26-18/h8-9,16H,2-7,10-15,17H2,1H3
InChIKeyLDSMMQICJITSLR-UHFFFAOYSA-N
MW408.63 g/mol
LogP5.01
Rot. Bonds8

About 1-[4-(thiophene-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]nonan-1-one

1-[4-(thiophene-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]nonan-1-one (PubChem CID 5020903) has the molecular formula C21H32N2O2S2 and a molecular weight of 408.63 g/mol. Its IUPAC name is 1-[4-(thiophene-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]nonan-1-one.

Molecular Properties

Compound Name1-[4-(thiophene-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]nonan-1-one
PubChem CID5020903
Molecular FormulaC21H32N2O2S2
Molecular Weight408.63 g/mol
Exact Mass408.19
IUPAC Name1-[4-(thiophene-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]nonan-1-one
SMILESCCCCCCCCC(=O)N1CCC2(CC1)SCCN2C(=O)c1cccs1
InChIInChI=1S/C21H32N2O2S2/c1-2-3-4-5-6-7-10-19(24)22-13-11-21(12-14-22)23(15-17-27-21)20(25)18-9-8-16-26-18/h8-9,16H,2-7,10-15,17H2,1H3
InChIKeyLDSMMQICJITSLR-UHFFFAOYSA-N
XLogP5.01
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]nonan-1-one
CID 42773806
1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]octan-1-one
CID 4543860
1-[4-[(E)-3-phenylprop-2-enoyl]-1-thia-4,8-diazaspiro[4.5]decan-8-yl]octan-1-one
CID 6187833
1-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]heptan-1-one
CID 3636837
1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]decan-1-one
CID 3945946
(4-chlorophenyl)-[8-(thiophene-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 4312387
1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]hexan-1-one
CID 3914002
[8-[3,5-bis(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-thiophen-2-ylmethanone
CID 4260414
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]butan-1-one
CID 60651403
cyclopentyl-[8-(thiophene-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 5022310
3-chloro-1-[4-(2-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 42774013
1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
CID 4675275

Frequently Asked Questions

What is the IUPAC name of 1-[4-(thiophene-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]nonan-1-one?
The IUPAC name of 1-[4-(thiophene-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]nonan-1-one (CID 5020903) is 1-[4-(thiophene-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]nonan-1-one.
What is the SMILES notation for 1-[4-(thiophene-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]nonan-1-one?
The canonical SMILES for 1-[4-(thiophene-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]nonan-1-one is CCCCCCCCC(=O)N1CCC2(CC1)SCCN2C(=O)c1cccs1.
What is the InChIKey of 1-[4-(thiophene-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]nonan-1-one?
The InChIKey is LDSMMQICJITSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2S2/c1-2-3-4-5-6-7-10-19(24)22-13-11-21(12-14-22)23(15-17-27-21)20(25)18-9-8-16-26-18/h8-9,16H,2-7,10-15,17H2,1H3.
What are the key properties of 1-[4-(thiophene-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]nonan-1-one?
1-[4-(thiophene-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]nonan-1-one has a molecular weight of 408.63 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(thiophene-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]nonan-1-one is sourced from PubChem (CID 5020903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).