N-(3-chloro-4-fluorophenyl)-2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide

C19H16ClFN4OS — CID 5299545

IUPACN-(3-chloro-4-fluorophenyl)-2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide
SMILESN#Cc1cc2c(nc1SCC(=O)Nc1ccc(F)c(Cl)c1)C1CCN2CC1
InChIInChI=1S/C19H16ClFN4OS/c20-14-8-13(1-2-15(14)21)23-17(26)10-27-19-12(9-22)7-16-18(24-19)11-3-5-25(16)6-4-11/h1-2,7-8,11H,3-6,10H2,(H,23,26)
InChIKeyMXRQFEJLAFSTLG-UHFFFAOYSA-N
MW402.88 g/mol
LogP4.17
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide

N-(3-chloro-4-fluorophenyl)-2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide (PubChem CID 5299545) has the molecular formula C19H16ClFN4OS and a molecular weight of 402.88 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide
PubChem CID5299545
Molecular FormulaC19H16ClFN4OS
Molecular Weight402.88 g/mol
Exact Mass402.07
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide
SMILESN#Cc1cc2c(nc1SCC(=O)Nc1ccc(F)c(Cl)c1)C1CCN2CC1
InChIInChI=1S/C19H16ClFN4OS/c20-14-8-13(1-2-15(14)21)23-17(26)10-27-19-12(9-22)7-16-18(24-19)11-3-5-25(16)6-4-11/h1-2,7-8,11H,3-6,10H2,(H,23,26)
InChIKeyMXRQFEJLAFSTLG-UHFFFAOYSA-N
XLogP4.17
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide (CID 5299545) is N-(3-chloro-4-fluorophenyl)-2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide is N#Cc1cc2c(nc1SCC(=O)Nc1ccc(F)c(Cl)c1)C1CCN2CC1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide?
The InChIKey is MXRQFEJLAFSTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN4OS/c20-14-8-13(1-2-15(14)21)23-17(26)10-27-19-12(9-22)7-16-18(24-19)11-3-5-25(16)6-4-11/h1-2,7-8,11H,3-6,10H2,(H,23,26).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide?
N-(3-chloro-4-fluorophenyl)-2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide has a molecular weight of 402.88 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 5299545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).