N-(4-ethylphenyl)-4-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

C21H25N3O3S — CID 4000989

IUPACN-(4-ethylphenyl)-4-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCCc1ccc(NC(=O)N2CCC3(CC2)SCCN3C(=O)c2ccco2)cc1
InChIInChI=1S/C21H25N3O3S/c1-2-16-5-7-17(8-6-16)22-20(26)23-11-9-21(10-12-23)24(13-15-28-21)19(25)18-4-3-14-27-18/h3-8,14H,2,9-13,15H2,1H3,(H,22,26)
InChIKeyITICLOBZBBPCBX-UHFFFAOYSA-N
MW399.52 g/mol
LogP4.06
Rot. Bonds3

About N-(4-ethylphenyl)-4-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

N-(4-ethylphenyl)-4-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 4000989) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-(4-ethylphenyl)-4-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-4-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID4000989
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-(4-ethylphenyl)-4-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCCc1ccc(NC(=O)N2CCC3(CC2)SCCN3C(=O)c2ccco2)cc1
InChIInChI=1S/C21H25N3O3S/c1-2-16-5-7-17(8-6-16)22-20(26)23-11-9-21(10-12-23)24(13-15-28-21)19(25)18-4-3-14-27-18/h3-8,14H,2,9-13,15H2,1H3,(H,22,26)
InChIKeyITICLOBZBBPCBX-UHFFFAOYSA-N
XLogP4.06
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-ethylphenyl)-4-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3391002
N-(3-ethylphenyl)-4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42773855
2-ethyl-1-[4-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]hexan-1-one
CID 4320559
N-(3-ethylphenyl)-4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3987468
[4-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methoxyphenyl)methanone
CID 5126806
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
1-[4-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one
CID 4021612
N-(4-chlorophenyl)-4-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42773916
(4-ethylphenyl)-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 3920651
9-(furan-2-carbonyl)-N-(4-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide
CID 3234137
4-(4-tert-butylbenzoyl)-N-(4-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 5211128

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-4-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N-(4-ethylphenyl)-4-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (CID 4000989) is N-(4-ethylphenyl)-4-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N-(4-ethylphenyl)-4-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N-(4-ethylphenyl)-4-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is CCc1ccc(NC(=O)N2CCC3(CC2)SCCN3C(=O)c2ccco2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-4-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is ITICLOBZBBPCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-2-16-5-7-17(8-6-16)22-20(26)23-11-9-21(10-12-23)24(13-15-28-21)19(25)18-4-3-14-27-18/h3-8,14H,2,9-13,15H2,1H3,(H,22,26).
What are the key properties of N-(4-ethylphenyl)-4-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
N-(4-ethylphenyl)-4-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 399.52 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-4-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 4000989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).