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

C23H25FN6OS — CID 53038598

IUPACN-(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
SMILESCc1ccc(C2CC3C4NN=C(SCC(=O)Nc5ccc(C)c(F)c5)N4C=CN3N2)cc1
InChIInChI=1S/C23H25FN6OS/c1-14-3-6-16(7-4-14)19-12-20-22-26-27-23(29(22)9-10-30(20)28-19)32-13-21(31)25-17-8-5-15(2)18(24)11-17/h3-11,19-20,22,26,28H,12-13H2,1-2H3,(H,25,31)
InChIKeyOADQXOCTZUARGQ-UHFFFAOYSA-N
MW452.56 g/mol
LogP3.42
Rot. Bonds4

About 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

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 (PubChem CID 53038598) has the molecular formula C23H25FN6OS and a molecular weight of 452.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID53038598
Molecular FormulaC23H25FN6OS
Molecular Weight452.56 g/mol
Exact Mass452.18
IUPAC NameN-(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
SMILESCc1ccc(C2CC3C4NN=C(SCC(=O)Nc5ccc(C)c(F)c5)N4C=CN3N2)cc1
InChIInChI=1S/C23H25FN6OS/c1-14-3-6-16(7-4-14)19-12-20-22-26-27-23(29(22)9-10-30(20)28-19)32-13-21(31)25-17-8-5-15(2)18(24)11-17/h3-11,19-20,22,26,28H,12-13H2,1-2H3,(H,25,31)
InChIKeyOADQXOCTZUARGQ-UHFFFAOYSA-N
XLogP3.42
TPSA72.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-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
methyl 4-[[2-[[11-(4-methylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate
CID 53038587
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
N-(4-bromophenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
CID 51893898
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-(2,4-dimethylphenyl)-2-[[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
CID 53038876
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C2CC3C4NN=C(SCC(=O)Nc5ccc(C)c(F)c5)N4C=CN3N2)cc1.
What is the InChIKey of 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?
The InChIKey is OADQXOCTZUARGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6OS/c1-14-3-6-16(7-4-14)19-12-20-22-26-27-23(29(22)9-10-30(20)28-19)32-13-21(31)25-17-8-5-15(2)18(24)11-17/h3-11,19-20,22,26,28H,12-13H2,1-2H3,(H,25,31).
What are the key properties of 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?
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 has a molecular weight of 452.56 g/mol, XLogP of 3.42, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53038598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).