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

C24H27ClN6OS — CID 53038831

IUPACN-[(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
SMILESCc1ccc(C)c(C2CC3C4NN=C(SCC(=O)NCc5ccccc5Cl)N4C=CN3N2)c1
InChIInChI=1S/C24H27ClN6OS/c1-15-7-8-16(2)18(11-15)20-12-21-23-27-28-24(30(23)9-10-31(21)29-20)33-14-22(32)26-13-17-5-3-4-6-19(17)25/h3-11,20-21,23,27,29H,12-14H2,1-2H3,(H,26,32)
InChIKeyOFUPZXKJOJNHSS-UHFFFAOYSA-N
MW483.04 g/mol
LogP3.61
Rot. Bonds5

About 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

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 (PubChem CID 53038831) has the molecular formula C24H27ClN6OS and a molecular weight of 483.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID53038831
Molecular FormulaC24H27ClN6OS
Molecular Weight483.04 g/mol
Exact Mass482.17
IUPAC NameN-[(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
SMILESCc1ccc(C)c(C2CC3C4NN=C(SCC(=O)NCc5ccccc5Cl)N4C=CN3N2)c1
InChIInChI=1S/C24H27ClN6OS/c1-15-7-8-16(2)18(11-15)20-12-21-23-27-28-24(30(23)9-10-31(21)29-20)33-14-22(32)26-13-17-5-3-4-6-19(17)25/h3-11,20-21,23,27,29H,12-14H2,1-2H3,(H,26,32)
InChIKeyOFUPZXKJOJNHSS-UHFFFAOYSA-N
XLogP3.61
TPSA72.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.04
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

N-[(2-chloro-4-fluorophenyl)methyl]-3-[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide
CID 53076477
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-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
2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-ethyl-N-phenylacetamide
CID 53038849
N-[(2-chlorophenyl)methyl]-3-[(2,5-dimethylphenyl)sulfonylamino]propanamide
CID 24639574
N-[(2-chlorophenyl)methyl]-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
CID 126154095
N-[(2-chlorophenyl)methyl]-2-(2,5-difluorophenyl)sulfanylacetamide
CID 9209761
N-[(2-chlorophenyl)methyl]-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
CID 53109438
N-[(2-chlorophenyl)methyl]-2-(2,4-difluorophenyl)sulfanylacetamide
CID 9046111
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]acetamide
CID 2408204
N-[(2-chlorophenyl)methyl]-2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53109559
N-[(2-chlorophenyl)methyl]-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7042759

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C)c(C2CC3C4NN=C(SCC(=O)NCc5ccccc5Cl)N4C=CN3N2)c1.
What is the InChIKey of 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?
The InChIKey is OFUPZXKJOJNHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6OS/c1-15-7-8-16(2)18(11-15)20-12-21-23-27-28-24(30(23)9-10-31(21)29-20)33-14-22(32)26-13-17-5-3-4-6-19(17)25/h3-11,20-21,23,27,29H,12-14H2,1-2H3,(H,26,32).
What are the key properties of 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?
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 has a molecular weight of 483.04 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53038831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).