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

C24H28N2O2S — CID 4026257

IUPAC1-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3-phenylpropan-1-one
SMILESCc1cccc(C(=O)N2CCSC23CCN(C(=O)CCc2ccccc2)CC3)c1
InChIInChI=1S/C24H28N2O2S/c1-19-6-5-9-21(18-19)23(28)26-16-17-29-24(26)12-14-25(15-13-24)22(27)11-10-20-7-3-2-4-8-20/h2-9,18H,10-17H2,1H3
InChIKeyGLZNQHHFFPOZOJ-UHFFFAOYSA-N
MW408.57 g/mol
LogP4.14
Rot. Bonds4

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

1-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3-phenylpropan-1-one (PubChem CID 4026257) has the molecular formula C24H28N2O2S and a molecular weight of 408.57 g/mol. Its IUPAC name is 1-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3-phenylpropan-1-one
PubChem CID4026257
Molecular FormulaC24H28N2O2S
Molecular Weight408.57 g/mol
Exact Mass408.19
IUPAC Name1-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3-phenylpropan-1-one
SMILESCc1cccc(C(=O)N2CCSC23CCN(C(=O)CCc2ccccc2)CC3)c1
InChIInChI=1S/C24H28N2O2S/c1-19-6-5-9-21(18-19)23(28)26-16-17-29-24(26)12-14-25(15-13-24)22(27)11-10-20-7-3-2-4-8-20/h2-9,18H,10-17H2,1H3
InChIKeyGLZNQHHFFPOZOJ-UHFFFAOYSA-N
XLogP4.14
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3-phenylpropan-1-one with MolForge

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Related Compounds

ethyl 4-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate
CID 42774053
(8-benzylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-(3-methylphenyl)methanone
CID 4652657
[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone
CID 42774046
1-[8-(3-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one
CID 3896278
3-chloro-2,2-dimethyl-1-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 42774047
N-tert-butyl-4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3963492
N-(2-bromophenyl)-4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 4680559
1-[8-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one
CID 4272586
1-[4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 42774035
1-[8-[3,5-bis(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one
CID 4573177
1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]octan-1-one
CID 4543860
1-[4-(3-methylbenzoyl)piperazin-1-yl]-5-phenylpentan-1-one
CID 110311046

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3-phenylpropan-1-one (CID 4026257) is 1-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3-phenylpropan-1-one is Cc1cccc(C(=O)N2CCSC23CCN(C(=O)CCc2ccccc2)CC3)c1.
What is the InChIKey of 1-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3-phenylpropan-1-one?
The InChIKey is GLZNQHHFFPOZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2S/c1-19-6-5-9-21(18-19)23(28)26-16-17-29-24(26)12-14-25(15-13-24)22(27)11-10-20-7-3-2-4-8-20/h2-9,18H,10-17H2,1H3.
What are the key properties of 1-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3-phenylpropan-1-one?
1-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3-phenylpropan-1-one has a molecular weight of 408.57 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 4026257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).