3-(2,4-dichlorophenyl)-11-methyl-N-pyrrolidin-1-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide

C20H18Cl2N4OS — CID 118713746

IUPAC3-(2,4-dichlorophenyl)-11-methyl-N-pyrrolidin-1-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide
SMILESCc1csc2c1-c1c(c(C(=O)NN3CCCC3)nn1-c1ccc(Cl)cc1Cl)C2
InChIInChI=1S/C20H18Cl2N4OS/c1-11-10-28-16-9-13-18(20(27)24-25-6-2-3-7-25)23-26(19(13)17(11)16)15-5-4-12(21)8-14(15)22/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,24,27)
InChIKeyJRSWOHBUHKRXPQ-UHFFFAOYSA-N
MW433.36 g/mol
LogP4.86
Rot. Bonds3

About 3-(2,4-dichlorophenyl)-11-methyl-N-pyrrolidin-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)-11-methyl-N-pyrrolidin-1-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide (PubChem CID 118713746) has the molecular formula C20H18Cl2N4OS and a molecular weight of 433.36 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-11-methyl-N-pyrrolidin-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)-11-methyl-N-pyrrolidin-1-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide
PubChem CID118713746
Molecular FormulaC20H18Cl2N4OS
Molecular Weight433.36 g/mol
Exact Mass432.06
IUPAC Name3-(2,4-dichlorophenyl)-11-methyl-N-pyrrolidin-1-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide
SMILESCc1csc2c1-c1c(c(C(=O)NN3CCCC3)nn1-c1ccc(Cl)cc1Cl)C2
InChIInChI=1S/C20H18Cl2N4OS/c1-11-10-28-16-9-13-18(20(27)24-25-6-2-3-7-25)23-26(19(13)17(11)16)15-5-4-12(21)8-14(15)22/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,24,27)
InChIKeyJRSWOHBUHKRXPQ-UHFFFAOYSA-N
XLogP4.86
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.36
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 25026422
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5-[4-(3-aminoprop-1-ynyl)phenyl]-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
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5-(4-cyclopropylphenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-11-methyl-N-pyrrolidin-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)-11-methyl-N-pyrrolidin-1-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide (CID 118713746) is 3-(2,4-dichlorophenyl)-11-methyl-N-pyrrolidin-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)-11-methyl-N-pyrrolidin-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)-11-methyl-N-pyrrolidin-1-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide is Cc1csc2c1-c1c(c(C(=O)NN3CCCC3)nn1-c1ccc(Cl)cc1Cl)C2.
What is the InChIKey of 3-(2,4-dichlorophenyl)-11-methyl-N-pyrrolidin-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 JRSWOHBUHKRXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4OS/c1-11-10-28-16-9-13-18(20(27)24-25-6-2-3-7-25)23-26(19(13)17(11)16)15-5-4-12(21)8-14(15)22/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,24,27).
What are the key properties of 3-(2,4-dichlorophenyl)-11-methyl-N-pyrrolidin-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)-11-methyl-N-pyrrolidin-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 433.36 g/mol, XLogP of 4.86, 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)-11-methyl-N-pyrrolidin-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 118713746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).