1-[8-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one

C24H28N2O3S — CID 4272586

IUPAC1-[8-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one
SMILESCOc1ccc(C(=O)N2CCC3(CC2)SCCN3C(=O)CCc2ccccc2)cc1
InChIInChI=1S/C24H28N2O3S/c1-29-21-10-8-20(9-11-21)23(28)25-15-13-24(14-16-25)26(17-18-30-24)22(27)12-7-19-5-3-2-4-6-19/h2-6,8-11H,7,12-18H2,1H3
InChIKeyIBRRZSLMWWODRV-UHFFFAOYSA-N
MW424.57 g/mol
LogP3.84
Rot. Bonds5

About 1-[8-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one

1-[8-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one (PubChem CID 4272586) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is 1-[8-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[8-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one
PubChem CID4272586
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Name1-[8-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one
SMILESCOc1ccc(C(=O)N2CCC3(CC2)SCCN3C(=O)CCc2ccccc2)cc1
InChIInChI=1S/C24H28N2O3S/c1-29-21-10-8-20(9-11-21)23(28)25-15-13-24(14-16-25)26(17-18-30-24)22(27)12-7-19-5-3-2-4-6-19/h2-6,8-11H,7,12-18H2,1H3
InChIKeyIBRRZSLMWWODRV-UHFFFAOYSA-N
XLogP3.84
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[8-(3-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one
CID 3896278
1-[4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylethanone
CID 3315052
[4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-pentylphenyl)methanone
CID 4695603
[4-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methoxyphenyl)methanone
CID 5126806
1-[8-[3,5-bis(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one
CID 4573177
[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methoxyphenyl)methanone
CID 3281461
1-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-2-phenoxyethanone
CID 3568623
1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylethanone
CID 4619002
[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-naphthalen-2-ylmethanone
CID 4024837
[8-(2,4-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-phenylmethanone
CID 4590316
N-(4-chlorophenyl)-4-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42773916
N-(2,3-dimethylphenyl)-4-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3615690

Frequently Asked Questions

What is the IUPAC name of 1-[8-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[8-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one (CID 4272586) is 1-[8-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[8-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[8-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one is COc1ccc(C(=O)N2CCC3(CC2)SCCN3C(=O)CCc2ccccc2)cc1.
What is the InChIKey of 1-[8-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one?
The InChIKey is IBRRZSLMWWODRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-29-21-10-8-20(9-11-21)23(28)25-15-13-24(14-16-25)26(17-18-30-24)22(27)12-7-19-5-3-2-4-6-19/h2-6,8-11H,7,12-18H2,1H3.
What are the key properties of 1-[8-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one?
1-[8-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one has a molecular weight of 424.57 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 4272586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).