N-[[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]methyl]acetamide

C19H19N5OS — CID 25093444

IUPACN-[[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]methyl]acetamide
SMILESCNc1nc2cc(-c3cccc(CNC(C)=O)c3)sc2n2c(C)cnc12
InChIInChI=1S/C19H19N5OS/c1-11-9-22-18-17(20-3)23-15-8-16(26-19(15)24(11)18)14-6-4-5-13(7-14)10-21-12(2)25/h4-9H,10H2,1-3H3,(H,20,23)(H,21,25)
InChIKeyIPILWECSKGVOIC-UHFFFAOYSA-N
MW365.46 g/mol
LogP3.60
Rot. Bonds4

About N-[[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]methyl]acetamide

N-[[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]methyl]acetamide (PubChem CID 25093444) has the molecular formula C19H19N5OS and a molecular weight of 365.46 g/mol. Its IUPAC name is N-[[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]methyl]acetamide
PubChem CID25093444
Molecular FormulaC19H19N5OS
Molecular Weight365.46 g/mol
Exact Mass365.13
IUPAC NameN-[[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]methyl]acetamide
SMILESCNc1nc2cc(-c3cccc(CNC(C)=O)c3)sc2n2c(C)cnc12
InChIInChI=1S/C19H19N5OS/c1-11-9-22-18-17(20-3)23-15-8-16(26-19(15)24(11)18)14-6-4-5-13(7-14)10-21-12(2)25/h4-9H,10H2,1-3H3,(H,20,23)(H,21,25)
InChIKeyIPILWECSKGVOIC-UHFFFAOYSA-N
XLogP3.60
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]methyl]acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]methyl]acetamide?
The IUPAC name of N-[[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]methyl]acetamide (CID 25093444) is N-[[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]methyl]acetamide is CNc1nc2cc(-c3cccc(CNC(C)=O)c3)sc2n2c(C)cnc12.
What is the InChIKey of N-[[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]methyl]acetamide?
The InChIKey is IPILWECSKGVOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5OS/c1-11-9-22-18-17(20-3)23-15-8-16(26-19(15)24(11)18)14-6-4-5-13(7-14)10-21-12(2)25/h4-9H,10H2,1-3H3,(H,20,23)(H,21,25).
What are the key properties of N-[[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]methyl]acetamide?
N-[[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]methyl]acetamide has a molecular weight of 365.46 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 25093444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).