2-methyl-9-[2-[3-(methylaminosulfanyl)phenyl]ethyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C24H31N3O2S — CID 144971251

IUPAC2-methyl-9-[2-[3-(methylaminosulfanyl)phenyl]ethyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCNSc1cccc(CCN2CCC3(CC2)CN(c2ccccc2)C(=O)C(C)O3)c1
InChIInChI=1S/C24H31N3O2S/c1-19-23(28)27(21-8-4-3-5-9-21)18-24(29-19)12-15-26(16-13-24)14-11-20-7-6-10-22(17-20)30-25-2/h3-10,17,19,25H,11-16,18H2,1-2H3
InChIKeyBZBWTZFOHKYONX-UHFFFAOYSA-N
MW425.60 g/mol
LogP3.74
Rot. Bonds6

About 2-methyl-9-[2-[3-(methylaminosulfanyl)phenyl]ethyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

2-methyl-9-[2-[3-(methylaminosulfanyl)phenyl]ethyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 144971251) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is 2-methyl-9-[2-[3-(methylaminosulfanyl)phenyl]ethyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-methyl-9-[2-[3-(methylaminosulfanyl)phenyl]ethyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID144971251
Molecular FormulaC24H31N3O2S
Molecular Weight425.60 g/mol
Exact Mass425.21
IUPAC Name2-methyl-9-[2-[3-(methylaminosulfanyl)phenyl]ethyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCNSc1cccc(CCN2CCC3(CC2)CN(c2ccccc2)C(=O)C(C)O3)c1
InChIInChI=1S/C24H31N3O2S/c1-19-23(28)27(21-8-4-3-5-9-21)18-24(29-19)12-15-26(16-13-24)14-11-20-7-6-10-22(17-20)30-25-2/h3-10,17,19,25H,11-16,18H2,1-2H3
InChIKeyBZBWTZFOHKYONX-UHFFFAOYSA-N
XLogP3.74
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

9-[2-(3-fluorophenyl)ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562440
2-methyl-9-[2-(4-methylphenyl)ethyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155632216
3-[2-methyl-3-oxo-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]benzonitrile;hydrochloride
CID 126744903
methyl 4-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]benzoate;hydrochloride
CID 126744804
2-methyl-4,9-bis(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562325
9-[2-[4-(fluoromethyl)-2-pyridinyl]ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 129026773
9-[2-(4-amino-2-pyridinyl)ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562412
4-(2-chlorophenyl)-2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567608
2-(hydroxymethyl)-4-phenyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562362
9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride
CID 126744952
2-methyl-4-phenyl-9-[2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562605
2-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]pyridine-4-carbonitrile
CID 118562353

Frequently Asked Questions

What is the IUPAC name of 2-methyl-9-[2-[3-(methylaminosulfanyl)phenyl]ethyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-methyl-9-[2-[3-(methylaminosulfanyl)phenyl]ethyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 144971251) is 2-methyl-9-[2-[3-(methylaminosulfanyl)phenyl]ethyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-methyl-9-[2-[3-(methylaminosulfanyl)phenyl]ethyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-methyl-9-[2-[3-(methylaminosulfanyl)phenyl]ethyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is CNSc1cccc(CCN2CCC3(CC2)CN(c2ccccc2)C(=O)C(C)O3)c1.
What is the InChIKey of 2-methyl-9-[2-[3-(methylaminosulfanyl)phenyl]ethyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is BZBWTZFOHKYONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2S/c1-19-23(28)27(21-8-4-3-5-9-21)18-24(29-19)12-15-26(16-13-24)14-11-20-7-6-10-22(17-20)30-25-2/h3-10,17,19,25H,11-16,18H2,1-2H3.
What are the key properties of 2-methyl-9-[2-[3-(methylaminosulfanyl)phenyl]ethyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
2-methyl-9-[2-[3-(methylaminosulfanyl)phenyl]ethyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 425.60 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-9-[2-[3-(methylaminosulfanyl)phenyl]ethyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 144971251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).