6-acetamido-12,12-dimethyl-N-(4-phenylbutan-2-yl)-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide

C25H29N3O3S — CID 4240456

IUPAC6-acetamido-12,12-dimethyl-N-(4-phenylbutan-2-yl)-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide
SMILESCC(=O)Nc1c(C(=O)NC(C)CCc2ccccc2)sc2nc3c(cc12)COC(C)(C)C3
InChIInChI=1S/C25H29N3O3S/c1-15(10-11-17-8-6-5-7-9-17)26-23(30)22-21(27-16(2)29)19-12-18-14-31-25(3,4)13-20(18)28-24(19)32-22/h5-9,12,15H,10-11,13-14H2,1-4H3,(H,26,30)(H,27,29)
InChIKeyYVKBPJPTGAGVMY-UHFFFAOYSA-N
MW451.59 g/mol
LogP4.86
Rot. Bonds6

About 6-acetamido-12,12-dimethyl-N-(4-phenylbutan-2-yl)-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide

6-acetamido-12,12-dimethyl-N-(4-phenylbutan-2-yl)-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide (PubChem CID 4240456) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is 6-acetamido-12,12-dimethyl-N-(4-phenylbutan-2-yl)-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide.

Molecular Properties

Compound Name6-acetamido-12,12-dimethyl-N-(4-phenylbutan-2-yl)-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide
PubChem CID4240456
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Name6-acetamido-12,12-dimethyl-N-(4-phenylbutan-2-yl)-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide
SMILESCC(=O)Nc1c(C(=O)NC(C)CCc2ccccc2)sc2nc3c(cc12)COC(C)(C)C3
InChIInChI=1S/C25H29N3O3S/c1-15(10-11-17-8-6-5-7-9-17)26-23(30)22-21(27-16(2)29)19-12-18-14-31-25(3,4)13-20(18)28-24(19)32-22/h5-9,12,15H,10-11,13-14H2,1-4H3,(H,26,30)(H,27,29)
InChIKeyYVKBPJPTGAGVMY-UHFFFAOYSA-N
XLogP4.86
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-acetamido-12,12-dimethyl-N-(4-phenylbutan-2-yl)-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide with MolForge

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Related Compounds

6-acetamido-12,12-dimethyl-N-[(2R)-4-phenylbutan-2-yl]-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide
CID 41010903
6-(butanoylamino)-N-[(2R)-butan-2-yl]-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide
CID 7220077
N-[(2S)-4-phenylbutan-2-yl]-2-[(4,12,12-trimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
CID 1387758
N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 6933208
2-methyl-N-[(2R)-4-phenylbutan-2-yl]quinoline-4-carboxamide
CID 7032720
5,5-dimethyl-14-(2-phenylethyl)-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one
CID 4886721
3-methyl-N-(4-phenylbutan-2-yl)-1,2,4-thiadiazole-5-carboxamide
CID 71807160
5-(methylamino)-N-(4-phenylbutan-2-yl)pyrazine-2-carboxamide
CID 107375133
4-methoxy-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 854833
2-(2,4-dimethylanilino)-4-methyl-N-(4-phenylbutan-2-yl)-1,3-thiazole-5-carboxamide
CID 53365539
4-chloro-N-(4-phenylbutan-2-yl)thieno[3,2-c]quinoline-2-carboxamide
CID 46256134
N-(4-phenylbutan-2-yl)-5-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide
CID 53171046

Frequently Asked Questions

What is the IUPAC name of 6-acetamido-12,12-dimethyl-N-(4-phenylbutan-2-yl)-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide?
The IUPAC name of 6-acetamido-12,12-dimethyl-N-(4-phenylbutan-2-yl)-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide (CID 4240456) is 6-acetamido-12,12-dimethyl-N-(4-phenylbutan-2-yl)-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide.
What is the SMILES notation for 6-acetamido-12,12-dimethyl-N-(4-phenylbutan-2-yl)-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide?
The canonical SMILES for 6-acetamido-12,12-dimethyl-N-(4-phenylbutan-2-yl)-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide is CC(=O)Nc1c(C(=O)NC(C)CCc2ccccc2)sc2nc3c(cc12)COC(C)(C)C3.
What is the InChIKey of 6-acetamido-12,12-dimethyl-N-(4-phenylbutan-2-yl)-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide?
The InChIKey is YVKBPJPTGAGVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-15(10-11-17-8-6-5-7-9-17)26-23(30)22-21(27-16(2)29)19-12-18-14-31-25(3,4)13-20(18)28-24(19)32-22/h5-9,12,15H,10-11,13-14H2,1-4H3,(H,26,30)(H,27,29).
What are the key properties of 6-acetamido-12,12-dimethyl-N-(4-phenylbutan-2-yl)-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide?
6-acetamido-12,12-dimethyl-N-(4-phenylbutan-2-yl)-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide has a molecular weight of 451.59 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetamido-12,12-dimethyl-N-(4-phenylbutan-2-yl)-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide is sourced from PubChem (CID 4240456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).