N-(3,4-dimethylphenyl)-2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide

C25H30N6OS — CID 53038775

IUPACN-(3,4-dimethylphenyl)-2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
SMILESCc1ccc(C)c(C2CC3C4NN=C(SCC(=O)Nc5ccc(C)c(C)c5)N4C=CN3N2)c1
InChIInChI=1S/C25H30N6OS/c1-15-5-6-17(3)20(11-15)21-13-22-24-27-28-25(30(24)9-10-31(22)29-21)33-14-23(32)26-19-8-7-16(2)18(4)12-19/h5-12,21-22,24,27,29H,13-14H2,1-4H3,(H,26,32)
InChIKeyZVUAWKRPNYTVPR-UHFFFAOYSA-N
MW462.62 g/mol
LogP3.90
Rot. Bonds4

About N-(3,4-dimethylphenyl)-2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide

N-(3,4-dimethylphenyl)-2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide (PubChem CID 53038775) has the molecular formula C25H30N6OS and a molecular weight of 462.62 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
PubChem CID53038775
Molecular FormulaC25H30N6OS
Molecular Weight462.62 g/mol
Exact Mass462.22
IUPAC NameN-(3,4-dimethylphenyl)-2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
SMILESCc1ccc(C)c(C2CC3C4NN=C(SCC(=O)Nc5ccc(C)c(C)c5)N4C=CN3N2)c1
InChIInChI=1S/C25H30N6OS/c1-15-5-6-17(3)20(11-15)21-13-22-24-27-28-25(30(24)9-10-31(22)29-21)33-14-23(32)26-19-8-7-16(2)18(4)12-19/h5-12,21-22,24,27,29H,13-14H2,1-4H3,(H,26,32)
InChIKeyZVUAWKRPNYTVPR-UHFFFAOYSA-N
XLogP3.90
TPSA72.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-(3,4-dimethylphenyl)-2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide with MolForge

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Related Compounds

methyl 4-[[2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate
CID 53038799
ethyl 4-[[2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate
CID 53038800
N-(3-fluoro-4-methylphenyl)-2-[[11-(4-methylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
CID 53038598
N-(2,4-dimethylphenyl)-2-[[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
CID 53038735
N-[(2-chlorophenyl)methyl]-2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
CID 53038831
N-(4-cyanophenyl)-2-[[11-(4-methylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
CID 53038582
N-(4-fluorophenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
CID 51893897
N-(4-bromophenyl)-2-[(11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl)sulfanyl]acetamide
CID 51893933
N-(3-methoxyphenyl)-2-[(11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl)sulfanyl]acetamide
CID 53006837
2-[[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 53038685
2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 53038862
2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 51893923

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide (CID 53038775) is N-(3,4-dimethylphenyl)-2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide is Cc1ccc(C)c(C2CC3C4NN=C(SCC(=O)Nc5ccc(C)c(C)c5)N4C=CN3N2)c1.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide?
The InChIKey is ZVUAWKRPNYTVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6OS/c1-15-5-6-17(3)20(11-15)21-13-22-24-27-28-25(30(24)9-10-31(22)29-21)33-14-23(32)26-19-8-7-16(2)18(4)12-19/h5-12,21-22,24,27,29H,13-14H2,1-4H3,(H,26,32).
What are the key properties of N-(3,4-dimethylphenyl)-2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide?
N-(3,4-dimethylphenyl)-2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide has a molecular weight of 462.62 g/mol, XLogP of 3.90, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 53038775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).