N-[(3-chlorophenyl)methyl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide

C19H15ClN4OS — CID 46336653

IUPACN-[(3-chlorophenyl)methyl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide
SMILESO=C(CSc1nc2ncccc2n2cccc12)NCc1cccc(Cl)c1
InChIInChI=1S/C19H15ClN4OS/c20-14-5-1-4-13(10-14)11-22-17(25)12-26-19-16-7-3-9-24(16)15-6-2-8-21-18(15)23-19/h1-10H,11-12H2,(H,22,25)
InChIKeyIUXPLDURGNDBMQ-UHFFFAOYSA-N
MW382.88 g/mol
LogP3.94
Rot. Bonds5

About N-[(3-chlorophenyl)methyl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide

N-[(3-chlorophenyl)methyl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide (PubChem CID 46336653) has the molecular formula C19H15ClN4OS and a molecular weight of 382.88 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide
PubChem CID46336653
Molecular FormulaC19H15ClN4OS
Molecular Weight382.88 g/mol
Exact Mass382.07
IUPAC NameN-[(3-chlorophenyl)methyl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide
SMILESO=C(CSc1nc2ncccc2n2cccc12)NCc1cccc(Cl)c1
InChIInChI=1S/C19H15ClN4OS/c20-14-5-1-4-13(10-14)11-22-17(25)12-26-19-16-7-3-9-24(16)15-6-2-8-21-18(15)23-19/h1-10H,11-12H2,(H,22,25)
InChIKeyIUXPLDURGNDBMQ-UHFFFAOYSA-N
XLogP3.94
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.88
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3-chlorophenyl)methyl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-propan-2-yloxyphenyl)methyl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide
CID 46328075
N-[(3-chlorophenyl)methyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide
CID 22553394
N-[(2R)-butan-2-yl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide
CID 92870305
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide
CID 7845114
N-[(3-chlorophenyl)methyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 2497131
N-benzyl-2-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylacetamide
CID 46347404
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide
CID 7449010
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(3-chlorophenyl)methyl]acetamide
CID 51236734
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide
CID 78763056
N-[(3-chlorophenyl)methyl]-2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17288792
2-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2097238
N-[(3-chlorophenyl)methyl]propanamide
CID 17071125

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide (CID 46336653) is N-[(3-chlorophenyl)methyl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide is O=C(CSc1nc2ncccc2n2cccc12)NCc1cccc(Cl)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide?
The InChIKey is IUXPLDURGNDBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4OS/c20-14-5-1-4-13(10-14)11-22-17(25)12-26-19-16-7-3-9-24(16)15-6-2-8-21-18(15)23-19/h1-10H,11-12H2,(H,22,25).
What are the key properties of N-[(3-chlorophenyl)methyl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide?
N-[(3-chlorophenyl)methyl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide has a molecular weight of 382.88 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide is sourced from PubChem (CID 46336653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).