3-(2,4-dichlorophenyl)-10-methyl-N-piperidin-1-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide

C21H20Cl2N4OS — CID 11503249

IUPAC3-(2,4-dichlorophenyl)-10-methyl-N-piperidin-1-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide
SMILESCc1cc2c(s1)Cc1c(C(=O)NN3CCCCC3)nn(-c3ccc(Cl)cc3Cl)c1-2
InChIInChI=1S/C21H20Cl2N4OS/c1-12-9-14-18(29-12)11-15-19(21(28)25-26-7-3-2-4-8-26)24-27(20(14)15)17-6-5-13(22)10-16(17)23/h5-6,9-10H,2-4,7-8,11H2,1H3,(H,25,28)
InChIKeyLXRJVTLMBNYRCE-UHFFFAOYSA-N
MW447.39 g/mol
LogP5.25
Rot. Bonds3

About 3-(2,4-dichlorophenyl)-10-methyl-N-piperidin-1-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide

3-(2,4-dichlorophenyl)-10-methyl-N-piperidin-1-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide (PubChem CID 11503249) has the molecular formula C21H20Cl2N4OS and a molecular weight of 447.39 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-10-methyl-N-piperidin-1-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-10-methyl-N-piperidin-1-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide
PubChem CID11503249
Molecular FormulaC21H20Cl2N4OS
Molecular Weight447.39 g/mol
Exact Mass446.07
IUPAC Name3-(2,4-dichlorophenyl)-10-methyl-N-piperidin-1-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide
SMILESCc1cc2c(s1)Cc1c(C(=O)NN3CCCCC3)nn(-c3ccc(Cl)cc3Cl)c1-2
InChIInChI=1S/C21H20Cl2N4OS/c1-12-9-14-18(29-12)11-15-19(21(28)25-26-7-3-2-4-8-26)24-27(20(14)15)17-6-5-13(22)10-16(17)23/h5-6,9-10H,2-4,7-8,11H2,1H3,(H,25,28)
InChIKeyLXRJVTLMBNYRCE-UHFFFAOYSA-N
XLogP5.25
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.39
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-10-methyl-N-piperidin-1-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide?
The IUPAC name of 3-(2,4-dichlorophenyl)-10-methyl-N-piperidin-1-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide (CID 11503249) is 3-(2,4-dichlorophenyl)-10-methyl-N-piperidin-1-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-10-methyl-N-piperidin-1-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide?
The canonical SMILES for 3-(2,4-dichlorophenyl)-10-methyl-N-piperidin-1-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide is Cc1cc2c(s1)Cc1c(C(=O)NN3CCCCC3)nn(-c3ccc(Cl)cc3Cl)c1-2.
What is the InChIKey of 3-(2,4-dichlorophenyl)-10-methyl-N-piperidin-1-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide?
The InChIKey is LXRJVTLMBNYRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4OS/c1-12-9-14-18(29-12)11-15-19(21(28)25-26-7-3-2-4-8-26)24-27(20(14)15)17-6-5-13(22)10-16(17)23/h5-6,9-10H,2-4,7-8,11H2,1H3,(H,25,28).
What are the key properties of 3-(2,4-dichlorophenyl)-10-methyl-N-piperidin-1-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide?
3-(2,4-dichlorophenyl)-10-methyl-N-piperidin-1-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide has a molecular weight of 447.39 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-10-methyl-N-piperidin-1-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide is sourced from PubChem (CID 11503249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).