acetonitrile;7-chloro-8-(2,4-difluorophenyl)-4-(4-methylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C23H22ClF2N5OS — CID 156797435

IUPACacetonitrile;7-chloro-8-(2,4-difluorophenyl)-4-(4-methylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESCC#N.CN1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)SCC3)CC1
InChIInChI=1S/C21H19ClF2N4OS.C2H3N/c1-26-4-6-27(7-5-26)20-14-11-15(22)17(13-3-2-12(23)10-16(13)24)19-18(14)28(8-9-30-19)21(29)25-20;1-2-3/h2-3,10-11H,4-9H2,1H3;1H3
InChIKeyWRRPWTBDLFBAJS-UHFFFAOYSA-N
MW489.98 g/mol
LogP4.38
Rot. Bonds2

About acetonitrile;7-chloro-8-(2,4-difluorophenyl)-4-(4-methylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

acetonitrile;7-chloro-8-(2,4-difluorophenyl)-4-(4-methylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 156797435) has the molecular formula C23H22ClF2N5OS and a molecular weight of 489.98 g/mol. Its IUPAC name is acetonitrile;7-chloro-8-(2,4-difluorophenyl)-4-(4-methylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

Compound Nameacetonitrile;7-chloro-8-(2,4-difluorophenyl)-4-(4-methylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
PubChem CID156797435
Molecular FormulaC23H22ClF2N5OS
Molecular Weight489.98 g/mol
Exact Mass489.12
IUPAC Nameacetonitrile;7-chloro-8-(2,4-difluorophenyl)-4-(4-methylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESCC#N.CN1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)SCC3)CC1
InChIInChI=1S/C21H19ClF2N4OS.C2H3N/c1-26-4-6-27(7-5-26)20-14-11-15(22)17(13-3-2-12(23)10-16(13)24)19-18(14)28(8-9-30-19)21(29)25-20;1-2-3/h2-3,10-11H,4-9H2,1H3;1H3
InChIKeyWRRPWTBDLFBAJS-UHFFFAOYSA-N
XLogP4.38
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.98
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze acetonitrile;7-chloro-8-(2,4-difluorophenyl)-4-(4-methylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one 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 acetonitrile;7-chloro-8-(2,4-difluorophenyl)-4-(4-methylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The IUPAC name of acetonitrile;7-chloro-8-(2,4-difluorophenyl)-4-(4-methylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 156797435) is acetonitrile;7-chloro-8-(2,4-difluorophenyl)-4-(4-methylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.
What is the SMILES notation for acetonitrile;7-chloro-8-(2,4-difluorophenyl)-4-(4-methylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The canonical SMILES for acetonitrile;7-chloro-8-(2,4-difluorophenyl)-4-(4-methylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is CC#N.CN1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)SCC3)CC1.
What is the InChIKey of acetonitrile;7-chloro-8-(2,4-difluorophenyl)-4-(4-methylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The InChIKey is WRRPWTBDLFBAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N4OS.C2H3N/c1-26-4-6-27(7-5-26)20-14-11-15(22)17(13-3-2-12(23)10-16(13)24)19-18(14)28(8-9-30-19)21(29)25-20;1-2-3/h2-3,10-11H,4-9H2,1H3;1H3.
What are the key properties of acetonitrile;7-chloro-8-(2,4-difluorophenyl)-4-(4-methylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
acetonitrile;7-chloro-8-(2,4-difluorophenyl)-4-(4-methylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 489.98 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;7-chloro-8-(2,4-difluorophenyl)-4-(4-methylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 156797435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).