2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N-phenylacetamide

C26H24N6O2S — CID 4870634

IUPAC2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N-phenylacetamide
SMILESCC1(C)Cc2c(C#N)c(Nc3ccccc3)n3c(SCC(=O)Nc4ccccc4)nnc3c2CO1
InChIInChI=1S/C26H24N6O2S/c1-26(2)13-19-20(14-27)23(29-18-11-7-4-8-12-18)32-24(21(19)15-34-26)30-31-25(32)35-16-22(33)28-17-9-5-3-6-10-17/h3-12,29H,13,15-16H2,1-2H3,(H,28,33)
InChIKeyFYCINHUSOGYZFK-UHFFFAOYSA-N
MW484.59 g/mol
LogP4.93
Rot. Bonds6

About 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N-phenylacetamide

2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N-phenylacetamide (PubChem CID 4870634) has the molecular formula C26H24N6O2S and a molecular weight of 484.59 g/mol. Its IUPAC name is 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N-phenylacetamide
PubChem CID4870634
Molecular FormulaC26H24N6O2S
Molecular Weight484.59 g/mol
Exact Mass484.17
IUPAC Name2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N-phenylacetamide
SMILESCC1(C)Cc2c(C#N)c(Nc3ccccc3)n3c(SCC(=O)Nc4ccccc4)nnc3c2CO1
InChIInChI=1S/C26H24N6O2S/c1-26(2)13-19-20(14-27)23(29-18-11-7-4-8-12-18)32-24(21(19)15-34-26)30-31-25(32)35-16-22(33)28-17-9-5-3-6-10-17/h3-12,29H,13,15-16H2,1-2H3,(H,28,33)
InChIKeyFYCINHUSOGYZFK-UHFFFAOYSA-N
XLogP4.93
TPSA104.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N-phenylacetamide with MolForge

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Related Compounds

N-(4-acetylphenyl)-2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]acetamide
CID 4906554
2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 4901145
2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 4903805
methyl 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]acetate
CID 4870364
7-anilino-5-butylsulfanyl-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
CID 4901989
2-[[8-cyano-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]-N,N-diethylacetamide
CID 4911299
2-[(14,14-dimethyl-7-methylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 4911562
2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 20895497
N-(4-bromophenyl)-2-[(14,14-dimethyl-7-methylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]acetamide
CID 44663535
2-[[7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide
CID 4870648
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-phenylacetamide
CID 707628
2-[(14,14-dimethyl-7-propylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 5226236

Frequently Asked Questions

What is the IUPAC name of 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N-phenylacetamide (CID 4870634) is 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N-phenylacetamide is CC1(C)Cc2c(C#N)c(Nc3ccccc3)n3c(SCC(=O)Nc4ccccc4)nnc3c2CO1.
What is the InChIKey of 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N-phenylacetamide?
The InChIKey is FYCINHUSOGYZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2S/c1-26(2)13-19-20(14-27)23(29-18-11-7-4-8-12-18)32-24(21(19)15-34-26)30-31-25(32)35-16-22(33)28-17-9-5-3-6-10-17/h3-12,29H,13,15-16H2,1-2H3,(H,28,33).
What are the key properties of 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N-phenylacetamide?
2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N-phenylacetamide has a molecular weight of 484.59 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 4870634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).