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

C22H23ClN6OS — CID 51893958

IUPACN-[(2-chlorophenyl)methyl]-2-[(11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl)sulfanyl]acetamide
SMILESO=C(CSC1=NNC2C3CC(c4ccccc4)NN3C=CN12)NCc1ccccc1Cl
InChIInChI=1S/C22H23ClN6OS/c23-17-9-5-4-8-16(17)13-24-20(30)14-31-22-26-25-21-19-12-18(15-6-2-1-3-7-15)27-29(19)11-10-28(21)22/h1-11,18-19,21,25,27H,12-14H2,(H,24,30)
InChIKeySBNMHGYFKRUBEU-UHFFFAOYSA-N
MW454.99 g/mol
LogP3.00
Rot. Bonds5

About N-[(2-chlorophenyl)methyl]-2-[(11-phenyl-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-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl)sulfanyl]acetamide (PubChem CID 51893958) has the molecular formula C22H23ClN6OS and a molecular weight of 454.99 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[(11-phenyl-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-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl)sulfanyl]acetamide
PubChem CID51893958
Molecular FormulaC22H23ClN6OS
Molecular Weight454.99 g/mol
Exact Mass454.13
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[(11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl)sulfanyl]acetamide
SMILESO=C(CSC1=NNC2C3CC(c4ccccc4)NN3C=CN12)NCc1ccccc1Cl
InChIInChI=1S/C22H23ClN6OS/c23-17-9-5-4-8-16(17)13-24-20(30)14-31-22-26-25-21-19-12-18(15-6-2-1-3-7-15)27-29(19)11-10-28(21)22/h1-11,18-19,21,25,27H,12-14H2,(H,24,30)
InChIKeySBNMHGYFKRUBEU-UHFFFAOYSA-N
XLogP3.00
TPSA72.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.99
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[(11-phenyl-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-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl)sulfanyl]acetamide (CID 51893958) is N-[(2-chlorophenyl)methyl]-2-[(11-phenyl-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-phenyl-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-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl)sulfanyl]acetamide is O=C(CSC1=NNC2C3CC(c4ccccc4)NN3C=CN12)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[(11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl)sulfanyl]acetamide?
The InChIKey is SBNMHGYFKRUBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6OS/c23-17-9-5-4-8-16(17)13-24-20(30)14-31-22-26-25-21-19-12-18(15-6-2-1-3-7-15)27-29(19)11-10-28(21)22/h1-11,18-19,21,25,27H,12-14H2,(H,24,30).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[(11-phenyl-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-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl)sulfanyl]acetamide has a molecular weight of 454.99 g/mol, XLogP of 3.00, 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-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 51893958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).