2-(4-chlorophenyl)-3-(cyclohexylamino)-1-[4-(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one

C29H37ClN6OS — CID 162654302

IUPAC2-(4-chlorophenyl)-3-(cyclohexylamino)-1-[4-(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one
SMILESCN1CCc2c(sc3ncnc(N4CCN(C(=O)C(CNC5CCCCC5)c5ccc(Cl)cc5)CC4)c23)C1
InChIInChI=1S/C29H37ClN6OS/c1-34-12-11-23-25(18-34)38-28-26(23)27(32-19-33-28)35-13-15-36(16-14-35)29(37)24(20-7-9-21(30)10-8-20)17-31-22-5-3-2-4-6-22/h7-10,19,22,24,31H,2-6,11-18H2,1H3
InChIKeyOLFYHHAURUJZHW-UHFFFAOYSA-N
MW553.18 g/mol
LogP4.69
Rot. Bonds6

About 2-(4-chlorophenyl)-3-(cyclohexylamino)-1-[4-(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one

2-(4-chlorophenyl)-3-(cyclohexylamino)-1-[4-(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one (PubChem CID 162654302) has the molecular formula C29H37ClN6OS and a molecular weight of 553.18 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(cyclohexylamino)-1-[4-(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(cyclohexylamino)-1-[4-(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one
PubChem CID162654302
Molecular FormulaC29H37ClN6OS
Molecular Weight553.18 g/mol
Exact Mass552.24
IUPAC Name2-(4-chlorophenyl)-3-(cyclohexylamino)-1-[4-(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one
SMILESCN1CCc2c(sc3ncnc(N4CCN(C(=O)C(CNC5CCCCC5)c5ccc(Cl)cc5)CC4)c23)C1
InChIInChI=1S/C29H37ClN6OS/c1-34-12-11-23-25(18-34)38-28-26(23)27(32-19-33-28)35-13-15-36(16-14-35)29(37)24(20-7-9-21(30)10-8-20)17-31-22-5-3-2-4-6-22/h7-10,19,22,24,31H,2-6,11-18H2,1H3
InChIKeyOLFYHHAURUJZHW-UHFFFAOYSA-N
XLogP4.69
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.18
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(4-chlorophenyl)-3-(cyclohexylamino)-1-[4-(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(cyclohexylamino)-1-[4-(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(4-chlorophenyl)-3-(cyclohexylamino)-1-[4-(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one (CID 162654302) is 2-(4-chlorophenyl)-3-(cyclohexylamino)-1-[4-(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(cyclohexylamino)-1-[4-(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-chlorophenyl)-3-(cyclohexylamino)-1-[4-(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one is CN1CCc2c(sc3ncnc(N4CCN(C(=O)C(CNC5CCCCC5)c5ccc(Cl)cc5)CC4)c23)C1.
What is the InChIKey of 2-(4-chlorophenyl)-3-(cyclohexylamino)-1-[4-(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one?
The InChIKey is OLFYHHAURUJZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN6OS/c1-34-12-11-23-25(18-34)38-28-26(23)27(32-19-33-28)35-13-15-36(16-14-35)29(37)24(20-7-9-21(30)10-8-20)17-31-22-5-3-2-4-6-22/h7-10,19,22,24,31H,2-6,11-18H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-3-(cyclohexylamino)-1-[4-(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one?
2-(4-chlorophenyl)-3-(cyclohexylamino)-1-[4-(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one has a molecular weight of 553.18 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(cyclohexylamino)-1-[4-(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 162654302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).