2-[(12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-phenyl-N-prop-2-enylacetamide

C22H22N4O2S — CID 6623949

IUPAC2-[(12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-phenyl-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)CSc1nnc(CC)n2c1cc1oc(C)cc12)c1ccccc1
InChIInChI=1S/C22H22N4O2S/c1-4-11-25(16-9-7-6-8-10-16)21(27)14-29-22-18-13-19-17(12-15(3)28-19)26(18)20(5-2)23-24-22/h4,6-10,12-13H,1,5,11,14H2,2-3H3
InChIKeyAUXAUQKTAZIXKA-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.66
Rot. Bonds7

About 2-[(12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-phenyl-N-prop-2-enylacetamide

2-[(12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-phenyl-N-prop-2-enylacetamide (PubChem CID 6623949) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-[(12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-phenyl-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[(12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-phenyl-N-prop-2-enylacetamide
PubChem CID6623949
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name2-[(12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-phenyl-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)CSc1nnc(CC)n2c1cc1oc(C)cc12)c1ccccc1
InChIInChI=1S/C22H22N4O2S/c1-4-11-25(16-9-7-6-8-10-16)21(27)14-29-22-18-13-19-17(12-15(3)28-19)26(18)20(5-2)23-24-22/h4,6-10,12-13H,1,5,11,14H2,2-3H3
InChIKeyAUXAUQKTAZIXKA-UHFFFAOYSA-N
XLogP4.66
TPSA63.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-phenyl-N-prop-2-enylacetamide with MolForge

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Related Compounds

2-[(4,12-dimethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-methyl-N-phenylacetamide
CID 22552592
N-(4-bromo-2-fluorophenyl)-2-[(12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide
CID 22552699
12-ethyl-9-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 46273852
2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenyl-N-prop-2-enylacetamide
CID 9404661
N-phenyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide
CID 17444709
N-phenyl-2-[(4-propan-2-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide
CID 39847992
N-phenyl-N-prop-2-enyl-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 78812610
5,8-diethyl-12-methyl-13-oxa-3,4,6,7,9-pentazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(15),2,4,7,10(14),11-hexaene
CID 44726870
2-[(4,12-dimethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 22552593
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenyl-N-prop-2-enylacetamide
CID 42160894
2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenyl-N-prop-2-enylacetamide
CID 45354090
3-(1-methylbenzotriazol-5-yl)-1-phenyl-1-prop-2-enylurea
CID 894456

Frequently Asked Questions

What is the IUPAC name of 2-[(12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-phenyl-N-prop-2-enylacetamide?
The IUPAC name of 2-[(12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-phenyl-N-prop-2-enylacetamide (CID 6623949) is 2-[(12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-phenyl-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[(12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-phenyl-N-prop-2-enylacetamide?
The canonical SMILES for 2-[(12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-phenyl-N-prop-2-enylacetamide is C=CCN(C(=O)CSc1nnc(CC)n2c1cc1oc(C)cc12)c1ccccc1.
What is the InChIKey of 2-[(12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-phenyl-N-prop-2-enylacetamide?
The InChIKey is AUXAUQKTAZIXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-4-11-25(16-9-7-6-8-10-16)21(27)14-29-22-18-13-19-17(12-15(3)28-19)26(18)20(5-2)23-24-22/h4,6-10,12-13H,1,5,11,14H2,2-3H3.
What are the key properties of 2-[(12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-phenyl-N-prop-2-enylacetamide?
2-[(12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-phenyl-N-prop-2-enylacetamide has a molecular weight of 406.51 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-phenyl-N-prop-2-enylacetamide is sourced from PubChem (CID 6623949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).