2-[[5-(4-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-methylphenyl)acetamide

C27H23ClN4O3S — CID 20900167

IUPAC2-[[5-(4-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-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CSc1nc(-c2ccc(Cl)cc2)nc2c1Cc1c(CO)cnc(C)c1O2
InChIInChI=1S/C27H23ClN4O3S/c1-15-5-3-4-6-22(15)30-23(34)14-36-27-21-11-20-18(13-33)12-29-16(2)24(20)35-26(21)31-25(32-27)17-7-9-19(28)10-8-17/h3-10,12,33H,11,13-14H2,1-2H3,(H,30,34)
InChIKeyJOBNNSDIQFICAT-UHFFFAOYSA-N
MW519.03 g/mol
LogP5.73
Rot. Bonds6

About 2-[[5-(4-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-methylphenyl)acetamide

2-[[5-(4-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-methylphenyl)acetamide (PubChem CID 20900167) has the molecular formula C27H23ClN4O3S and a molecular weight of 519.03 g/mol. Its IUPAC name is 2-[[5-(4-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-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-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-methylphenyl)acetamide
PubChem CID20900167
Molecular FormulaC27H23ClN4O3S
Molecular Weight519.03 g/mol
Exact Mass518.12
IUPAC Name2-[[5-(4-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-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CSc1nc(-c2ccc(Cl)cc2)nc2c1Cc1c(CO)cnc(C)c1O2
InChIInChI=1S/C27H23ClN4O3S/c1-15-5-3-4-6-22(15)30-23(34)14-36-27-21-11-20-18(13-33)12-29-16(2)24(20)35-26(21)31-25(32-27)17-7-9-19(28)10-8-17/h3-10,12,33H,11,13-14H2,1-2H3,(H,30,34)
InChIKeyJOBNNSDIQFICAT-UHFFFAOYSA-N
XLogP5.73
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.03
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-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-methylphenyl)acetamide?
The IUPAC name of 2-[[5-(4-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-methylphenyl)acetamide (CID 20900167) is 2-[[5-(4-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-methylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(4-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-methylphenyl)acetamide?
The canonical SMILES for 2-[[5-(4-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-methylphenyl)acetamide is Cc1ccccc1NC(=O)CSc1nc(-c2ccc(Cl)cc2)nc2c1Cc1c(CO)cnc(C)c1O2.
What is the InChIKey of 2-[[5-(4-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-methylphenyl)acetamide?
The InChIKey is JOBNNSDIQFICAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O3S/c1-15-5-3-4-6-22(15)30-23(34)14-36-27-21-11-20-18(13-33)12-29-16(2)24(20)35-26(21)31-25(32-27)17-7-9-19(28)10-8-17/h3-10,12,33H,11,13-14H2,1-2H3,(H,30,34).
What are the key properties of 2-[[5-(4-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-methylphenyl)acetamide?
2-[[5-(4-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-methylphenyl)acetamide has a molecular weight of 519.03 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-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-methylphenyl)acetamide is sourced from PubChem (CID 20900167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).