2-[[5-(3-chlorophenyl)-11-(hydroxymethyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide

C29H27ClN4O3S — CID 20900161

IUPAC2-[[5-(3-chlorophenyl)-11-(hydroxymethyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CSc2nc(-c3cccc(Cl)c3)nc3c2Cc2c(CO)cnc(C)c2O3)c(C)c1
InChIInChI=1S/C29H27ClN4O3S/c1-15-8-16(2)25(17(3)9-15)32-24(36)14-38-29-23-11-22-20(13-35)12-31-18(4)26(22)37-28(23)33-27(34-29)19-6-5-7-21(30)10-19/h5-10,12,35H,11,13-14H2,1-4H3,(H,32,36)
InChIKeyTUEQYOYBKBGDPJ-UHFFFAOYSA-N
MW547.08 g/mol
LogP6.35
Rot. Bonds6

About 2-[[5-(3-chlorophenyl)-11-(hydroxymethyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide

2-[[5-(3-chlorophenyl)-11-(hydroxymethyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 20900161) has the molecular formula C29H27ClN4O3S and a molecular weight of 547.08 g/mol. Its IUPAC name is 2-[[5-(3-chlorophenyl)-11-(hydroxymethyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(3-chlorophenyl)-11-(hydroxymethyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID20900161
Molecular FormulaC29H27ClN4O3S
Molecular Weight547.08 g/mol
Exact Mass546.15
IUPAC Name2-[[5-(3-chlorophenyl)-11-(hydroxymethyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CSc2nc(-c3cccc(Cl)c3)nc3c2Cc2c(CO)cnc(C)c2O3)c(C)c1
InChIInChI=1S/C29H27ClN4O3S/c1-15-8-16(2)25(17(3)9-15)32-24(36)14-38-29-23-11-22-20(13-35)12-31-18(4)26(22)37-28(23)33-27(34-29)19-6-5-7-21(30)10-19/h5-10,12,35H,11,13-14H2,1-4H3,(H,32,36)
InChIKeyTUEQYOYBKBGDPJ-UHFFFAOYSA-N
XLogP6.35
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.08
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(3-chlorophenyl)-11-(hydroxymethyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chlorophenyl)-11-(hydroxymethyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-[[5-(3-chlorophenyl)-11-(hydroxymethyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide (CID 20900161) is 2-[[5-(3-chlorophenyl)-11-(hydroxymethyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(3-chlorophenyl)-11-(hydroxymethyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-[[5-(3-chlorophenyl)-11-(hydroxymethyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)CSc2nc(-c3cccc(Cl)c3)nc3c2Cc2c(CO)cnc(C)c2O3)c(C)c1.
What is the InChIKey of 2-[[5-(3-chlorophenyl)-11-(hydroxymethyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is TUEQYOYBKBGDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O3S/c1-15-8-16(2)25(17(3)9-15)32-24(36)14-38-29-23-11-22-20(13-35)12-31-18(4)26(22)37-28(23)33-27(34-29)19-6-5-7-21(30)10-19/h5-10,12,35H,11,13-14H2,1-4H3,(H,32,36).
What are the key properties of 2-[[5-(3-chlorophenyl)-11-(hydroxymethyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
2-[[5-(3-chlorophenyl)-11-(hydroxymethyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 547.08 g/mol, XLogP of 6.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chlorophenyl)-11-(hydroxymethyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 20900161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).