1-methyl-4-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one

C20H29N3O2S — CID 72888404

IUPAC1-methyl-4-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCc1ccccc1CSCC(=O)N1CCN(C)C2(CCNC(=O)CC2)C1
InChIInChI=1S/C20H29N3O2S/c1-16-5-3-4-6-17(16)13-26-14-19(25)23-12-11-22(2)20(15-23)8-7-18(24)21-10-9-20/h3-6H,7-15H2,1-2H3,(H,21,24)
InChIKeyKSNIVAJQHYQWRQ-UHFFFAOYSA-N
MW375.54 g/mol
LogP2.04
Rot. Bonds4

About 1-methyl-4-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one

1-methyl-4-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 72888404) has the molecular formula C20H29N3O2S and a molecular weight of 375.54 g/mol. Its IUPAC name is 1-methyl-4-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name1-methyl-4-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID72888404
Molecular FormulaC20H29N3O2S
Molecular Weight375.54 g/mol
Exact Mass375.20
IUPAC Name1-methyl-4-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCc1ccccc1CSCC(=O)N1CCN(C)C2(CCNC(=O)CC2)C1
InChIInChI=1S/C20H29N3O2S/c1-16-5-3-4-6-17(16)13-26-14-19(25)23-12-11-22(2)20(15-23)8-7-18(24)21-10-9-20/h3-6H,7-15H2,1-2H3,(H,21,24)
InChIKeyKSNIVAJQHYQWRQ-UHFFFAOYSA-N
XLogP2.04
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-methyl-4-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one with MolForge

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Related Compounds

(6R)-1-methyl-4-(2-methylsulfanylacetyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97152352
1-methyl-4-(3-pyridin-2-ylpropanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72923202
1-methyl-4-[2-(2-methyl-1H-indol-3-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72930165
(6S)-4-(2-cyclopentylacetyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97132445
(6S)-1-methyl-4-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97133610
(6S)-4-(1,6-dimethyl-2-oxopyridine-3-carbonyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97153801
1-methyl-4-(pyridine-4-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72924847
(6S)-1-methyl-4-(pyrrolidine-1-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97197677
(6R)-1-methyl-4-(5-methyl-2-phenylfuran-3-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97208590
1-methyl-4-[4-(2-oxopyrrolidin-1-yl)butanoyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72879992
(6S)-N-[(3-fluorophenyl)methyl]-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecane-4-carboxamide
CID 97147820
(6R)-4-(2,6-dimethoxypyridine-3-carbonyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97203552

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of 1-methyl-4-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 72888404) is 1-methyl-4-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for 1-methyl-4-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for 1-methyl-4-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one is Cc1ccccc1CSCC(=O)N1CCN(C)C2(CCNC(=O)CC2)C1.
What is the InChIKey of 1-methyl-4-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is KSNIVAJQHYQWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2S/c1-16-5-3-4-6-17(16)13-26-14-19(25)23-12-11-22(2)20(15-23)8-7-18(24)21-10-9-20/h3-6H,7-15H2,1-2H3,(H,21,24).
What are the key properties of 1-methyl-4-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
1-methyl-4-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 375.54 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 72888404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).