1-[4-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one

C21H32N2O3S — CID 4021612

IUPAC1-[4-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one
SMILESCC(CC(=O)N1CCC2(CC1)SCCN2C(=O)c1ccco1)CC(C)(C)C
InChIInChI=1S/C21H32N2O3S/c1-16(15-20(2,3)4)14-18(24)22-9-7-21(8-10-22)23(11-13-27-21)19(25)17-6-5-12-26-17/h5-6,12,16H,7-11,13-15H2,1-4H3
InChIKeyKRQDRUVXGUZQQB-UHFFFAOYSA-N
MW392.57 g/mol
LogP4.25
Rot. Bonds4

About 1-[4-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one

1-[4-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one (PubChem CID 4021612) has the molecular formula C21H32N2O3S and a molecular weight of 392.57 g/mol. Its IUPAC name is 1-[4-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one.

Molecular Properties

Compound Name1-[4-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one
PubChem CID4021612
Molecular FormulaC21H32N2O3S
Molecular Weight392.57 g/mol
Exact Mass392.21
IUPAC Name1-[4-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one
SMILESCC(CC(=O)N1CCC2(CC1)SCCN2C(=O)c1ccco1)CC(C)(C)C
InChIInChI=1S/C21H32N2O3S/c1-16(15-20(2,3)4)14-18(24)22-9-7-21(8-10-22)23(11-13-27-21)19(25)17-6-5-12-26-17/h5-6,12,16H,7-11,13-15H2,1-4H3
InChIKeyKRQDRUVXGUZQQB-UHFFFAOYSA-N
XLogP4.25
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one with MolForge

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Related Compounds

1-[8-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-methylbutan-1-one
CID 811451
1-[4-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylmethoxyethanone
CID 5222255
2-ethyl-1-[4-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]hexan-1-one
CID 4320559
[4-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methoxyphenyl)methanone
CID 5126806
N-(4-ethylphenyl)-4-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 4000989
1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methyl-3-phenylpentan-1-one
CID 110316558
3-(4-fluorophenyl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methylpentan-1-one
CID 110355835
3,3-dimethyl-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
CID 3548517
3,3-dimethyl-1-[4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
CID 811452
N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2,2-dimethylpropanamide
CID 112994595
furan-2-yl-(8-quinolin-8-ylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)methanone
CID 3958956
3-methyl-1-[4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
CID 3970730

Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one?
The IUPAC name of 1-[4-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one (CID 4021612) is 1-[4-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one.
What is the SMILES notation for 1-[4-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one?
The canonical SMILES for 1-[4-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one is CC(CC(=O)N1CCC2(CC1)SCCN2C(=O)c1ccco1)CC(C)(C)C.
What is the InChIKey of 1-[4-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one?
The InChIKey is KRQDRUVXGUZQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3S/c1-16(15-20(2,3)4)14-18(24)22-9-7-21(8-10-22)23(11-13-27-21)19(25)17-6-5-12-26-17/h5-6,12,16H,7-11,13-15H2,1-4H3.
What are the key properties of 1-[4-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one?
1-[4-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one has a molecular weight of 392.57 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one is sourced from PubChem (CID 4021612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).