(2R)-2-ethyl-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]hexan-1-one

C23H34N2O2S — CID 7249409

IUPAC(2R)-2-ethyl-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]hexan-1-one
SMILESCCCC[C@@H](CC)C(=O)N1CCC2(CC1)SCCN2C(=O)c1ccc(C)cc1
InChIInChI=1S/C23H34N2O2S/c1-4-6-7-19(5-2)21(26)24-14-12-23(13-15-24)25(16-17-28-23)22(27)20-10-8-18(3)9-11-20/h8-11,19H,4-7,12-17H2,1-3H3/t19-/m1/s1
InChIKeyHRGQYUQMYXCXAH-LJQANCHMSA-N
MW402.60 g/mol
LogP4.72
Rot. Bonds6

About (2R)-2-ethyl-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]hexan-1-one

(2R)-2-ethyl-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]hexan-1-one (PubChem CID 7249409) has the molecular formula C23H34N2O2S and a molecular weight of 402.60 g/mol. Its IUPAC name is (2R)-2-ethyl-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]hexan-1-one.

Molecular Properties

Compound Name(2R)-2-ethyl-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]hexan-1-one
PubChem CID7249409
Molecular FormulaC23H34N2O2S
Molecular Weight402.60 g/mol
Exact Mass402.23
IUPAC Name(2R)-2-ethyl-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]hexan-1-one
SMILESCCCC[C@@H](CC)C(=O)N1CCC2(CC1)SCCN2C(=O)c1ccc(C)cc1
InChIInChI=1S/C23H34N2O2S/c1-4-6-7-19(5-2)21(26)24-14-12-23(13-15-24)25(16-17-28-23)22(27)20-10-8-18(3)9-11-20/h8-11,19H,4-7,12-17H2,1-3H3/t19-/m1/s1
InChIKeyHRGQYUQMYXCXAH-LJQANCHMSA-N
XLogP4.72
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.60
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-ethylhexan-1-one
CID 7225924
1-[4-(2-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-ethylhexan-1-one
CID 3347521
2-ethyl-1-[4-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]hexan-1-one
CID 4320559
2-chloro-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 3886223
[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone
CID 5214428
3,3-dimethyl-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
CID 3548517
1-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one
CID 4034139
4-(4-tert-butylbenzoyl)-N-(4-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 5211128
[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone
CID 42774046
1-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]nonan-1-one
CID 42773806
ethyl 2-[[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate
CID 4021609
N-butyl-4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 4527449

Frequently Asked Questions

What is the IUPAC name of (2R)-2-ethyl-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]hexan-1-one?
The IUPAC name of (2R)-2-ethyl-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]hexan-1-one (CID 7249409) is (2R)-2-ethyl-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]hexan-1-one.
What is the SMILES notation for (2R)-2-ethyl-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]hexan-1-one?
The canonical SMILES for (2R)-2-ethyl-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]hexan-1-one is CCCC[C@@H](CC)C(=O)N1CCC2(CC1)SCCN2C(=O)c1ccc(C)cc1.
What is the InChIKey of (2R)-2-ethyl-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]hexan-1-one?
The InChIKey is HRGQYUQMYXCXAH-LJQANCHMSA-N. The full InChI is InChI=1S/C23H34N2O2S/c1-4-6-7-19(5-2)21(26)24-14-12-23(13-15-24)25(16-17-28-23)22(27)20-10-8-18(3)9-11-20/h8-11,19H,4-7,12-17H2,1-3H3/t19-/m1/s1.
What are the key properties of (2R)-2-ethyl-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]hexan-1-one?
(2R)-2-ethyl-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]hexan-1-one has a molecular weight of 402.60 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-ethyl-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]hexan-1-one is sourced from PubChem (CID 7249409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).