[3-(3,4-dimethylphenyl)-1-adamantyl]-(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone

C25H35NO3S — CID 166228299

IUPAC[3-(3,4-dimethylphenyl)-1-adamantyl]-(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone
SMILESCc1ccc(C23CC4CC(CC(C(=O)N5CCC(C)S(=O)(=O)CC5)(C4)C2)C3)cc1C
InChIInChI=1S/C25H35NO3S/c1-17-4-5-22(10-18(17)2)24-12-20-11-21(13-24)15-25(14-20,16-24)23(27)26-7-6-19(3)30(28,29)9-8-26/h4-5,10,19-21H,6-9,11-16H2,1-3H3
InChIKeyZKOKFRFEILVZBQ-UHFFFAOYSA-N
MW429.63 g/mol
LogP4.18
Rot. Bonds2

About [3-(3,4-dimethylphenyl)-1-adamantyl]-(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone

[3-(3,4-dimethylphenyl)-1-adamantyl]-(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone (PubChem CID 166228299) has the molecular formula C25H35NO3S and a molecular weight of 429.63 g/mol. Its IUPAC name is [3-(3,4-dimethylphenyl)-1-adamantyl]-(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name[3-(3,4-dimethylphenyl)-1-adamantyl]-(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone
PubChem CID166228299
Molecular FormulaC25H35NO3S
Molecular Weight429.63 g/mol
Exact Mass429.23
IUPAC Name[3-(3,4-dimethylphenyl)-1-adamantyl]-(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone
SMILESCc1ccc(C23CC4CC(CC(C(=O)N5CCC(C)S(=O)(=O)CC5)(C4)C2)C3)cc1C
InChIInChI=1S/C25H35NO3S/c1-17-4-5-22(10-18(17)2)24-12-20-11-21(13-24)15-25(14-20,16-24)23(27)26-7-6-19(3)30(28,29)9-8-26/h4-5,10,19-21H,6-9,11-16H2,1-3H3
InChIKeyZKOKFRFEILVZBQ-UHFFFAOYSA-N
XLogP4.18
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.63
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [3-(3,4-dimethylphenyl)-1-adamantyl]-(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone with MolForge

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Related Compounds

[3-(3,4-dimethylphenyl)-1-adamantyl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 166217046
[3-(3,4-dimethylphenyl)-1-adamantyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 167895076
(5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylic acid
CID 1250843
(4-methylpiperidin-1-yl)-[(5S,7R)-3-phenyl-1-adamantyl]methanone
CID 52510430
1-[(5R,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carboxylic acid
CID 98043389
[3-(3,4-dimethylphenyl)-1-adamantyl]-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)methanone
CID 166232511
1-[3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carbonitrile
CID 49062811
(2-amino-2-oxoethyl) (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate
CID 51460091
[4-[(5S,7S)-3-(4-methylphenyl)adamantane-1-carbonyl]piperazin-1-yl]-phenylmethanone
CID 98171398
azepan-1-yl-[(5S,7R)-3-phenyl-1-adamantyl]methanone
CID 52510423
1-adamantyl-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone
CID 2941646
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (5R,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate
CID 98296938

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethylphenyl)-1-adamantyl]-(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone?
The IUPAC name of [3-(3,4-dimethylphenyl)-1-adamantyl]-(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone (CID 166228299) is [3-(3,4-dimethylphenyl)-1-adamantyl]-(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for [3-(3,4-dimethylphenyl)-1-adamantyl]-(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for [3-(3,4-dimethylphenyl)-1-adamantyl]-(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone is Cc1ccc(C23CC4CC(CC(C(=O)N5CCC(C)S(=O)(=O)CC5)(C4)C2)C3)cc1C.
What is the InChIKey of [3-(3,4-dimethylphenyl)-1-adamantyl]-(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone?
The InChIKey is ZKOKFRFEILVZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO3S/c1-17-4-5-22(10-18(17)2)24-12-20-11-21(13-24)15-25(14-20,16-24)23(27)26-7-6-19(3)30(28,29)9-8-26/h4-5,10,19-21H,6-9,11-16H2,1-3H3.
What are the key properties of [3-(3,4-dimethylphenyl)-1-adamantyl]-(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone?
[3-(3,4-dimethylphenyl)-1-adamantyl]-(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone has a molecular weight of 429.63 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethylphenyl)-1-adamantyl]-(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 166228299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).