methoxymethane;6-oxo-7-phenyl-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C25H27N5O4S — CID 161160691

IUPACmethoxymethane;6-oxo-7-phenyl-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)N1CCCC(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccccc2)C1.COC
InChIInChI=1S/C23H21N5O3S.C2H6O/c1-2-17(29)27-12-6-7-14(13-27)25-21(30)20-19-18-16(10-11-24-22(18)32-20)28(23(31)26-19)15-8-4-3-5-9-15;1-3-2/h2-5,8-11,14H,1,6-7,12-13H2,(H,25,30)(H,26,31);1-2H3
InChIKeyUPWMKGUWJWBWFN-UHFFFAOYSA-N
MW493.59 g/mol
LogP4.15
Rot. Bonds4

About methoxymethane;6-oxo-7-phenyl-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

methoxymethane;6-oxo-7-phenyl-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 161160691) has the molecular formula C25H27N5O4S and a molecular weight of 493.59 g/mol. Its IUPAC name is methoxymethane;6-oxo-7-phenyl-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound Namemethoxymethane;6-oxo-7-phenyl-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID161160691
Molecular FormulaC25H27N5O4S
Molecular Weight493.59 g/mol
Exact Mass493.18
IUPAC Namemethoxymethane;6-oxo-7-phenyl-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)N1CCCC(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccccc2)C1.COC
InChIInChI=1S/C23H21N5O3S.C2H6O/c1-2-17(29)27-12-6-7-14(13-27)25-21(30)20-19-18-16(10-11-24-22(18)32-20)28(23(31)26-19)15-8-4-3-5-9-15;1-3-2/h2-5,8-11,14H,1,6-7,12-13H2,(H,25,30)(H,26,31);1-2H3
InChIKeyUPWMKGUWJWBWFN-UHFFFAOYSA-N
XLogP4.15
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methoxymethane;6-oxo-7-phenyl-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide with MolForge

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Related Compounds

6-oxo-7-(4-phenoxyphenyl)-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 130474966
7-(2-fluorophenyl)-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129222717
7-(2-fluorophenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129220505
6-oxo-7-(5-phenoxypyrimidin-2-yl)-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129223177
7-(3-chloro-4-methylphenyl)-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 130474786
7-[4-(oxetan-3-yloxy)phenyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 130475091
6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-7-(3-pyridin-4-ylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129222938
7-(4-tert-butylsulfonylphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 130474814
7-(2-cyclohexyl-4-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129223267
7-(2,6-difluoro-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129222583
7-(2-methyl-4-propan-2-ylphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129223053
7-[4-chloro-3-(trifluoromethyl)phenyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129222925

Frequently Asked Questions

What is the IUPAC name of methoxymethane;6-oxo-7-phenyl-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of methoxymethane;6-oxo-7-phenyl-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 161160691) is methoxymethane;6-oxo-7-phenyl-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for methoxymethane;6-oxo-7-phenyl-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for methoxymethane;6-oxo-7-phenyl-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=CC(=O)N1CCCC(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccccc2)C1.COC.
What is the InChIKey of methoxymethane;6-oxo-7-phenyl-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is UPWMKGUWJWBWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S.C2H6O/c1-2-17(29)27-12-6-7-14(13-27)25-21(30)20-19-18-16(10-11-24-22(18)32-20)28(23(31)26-19)15-8-4-3-5-9-15;1-3-2/h2-5,8-11,14H,1,6-7,12-13H2,(H,25,30)(H,26,31);1-2H3.
What are the key properties of methoxymethane;6-oxo-7-phenyl-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
methoxymethane;6-oxo-7-phenyl-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 493.59 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethane;6-oxo-7-phenyl-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 161160691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).