N-(2,5-dichlorophenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

C20H20Cl2N4OS — CID 24979170

IUPACN-(2,5-dichlorophenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESCc1sc2ncnc(N3CCC(C(=O)Nc4cc(Cl)ccc4Cl)CC3)c2c1C
InChIInChI=1S/C20H20Cl2N4OS/c1-11-12(2)28-20-17(11)18(23-10-24-20)26-7-5-13(6-8-26)19(27)25-16-9-14(21)3-4-15(16)22/h3-4,9-10,13H,5-8H2,1-2H3,(H,25,27)
InChIKeyBKQMNYLKLPPLFJ-UHFFFAOYSA-N
MW435.38 g/mol
LogP5.47
Rot. Bonds3

About N-(2,5-dichlorophenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

N-(2,5-dichlorophenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (PubChem CID 24979170) has the molecular formula C20H20Cl2N4OS and a molecular weight of 435.38 g/mol. Its IUPAC name is N-(2,5-dichlorophenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2,5-dichlorophenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
PubChem CID24979170
Molecular FormulaC20H20Cl2N4OS
Molecular Weight435.38 g/mol
Exact Mass434.07
IUPAC NameN-(2,5-dichlorophenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESCc1sc2ncnc(N3CCC(C(=O)Nc4cc(Cl)ccc4Cl)CC3)c2c1C
InChIInChI=1S/C20H20Cl2N4OS/c1-11-12(2)28-20-17(11)18(23-10-24-20)26-7-5-13(6-8-26)19(27)25-16-9-14(21)3-4-15(16)22/h3-4,9-10,13H,5-8H2,1-2H3,(H,25,27)
InChIKeyBKQMNYLKLPPLFJ-UHFFFAOYSA-N
XLogP5.47
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.38
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dichlorophenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The IUPAC name of N-(2,5-dichlorophenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (CID 24979170) is N-(2,5-dichlorophenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-(2,5-dichlorophenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(2,5-dichlorophenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is Cc1sc2ncnc(N3CCC(C(=O)Nc4cc(Cl)ccc4Cl)CC3)c2c1C.
What is the InChIKey of N-(2,5-dichlorophenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The InChIKey is BKQMNYLKLPPLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4OS/c1-11-12(2)28-20-17(11)18(23-10-24-20)26-7-5-13(6-8-26)19(27)25-16-9-14(21)3-4-15(16)22/h3-4,9-10,13H,5-8H2,1-2H3,(H,25,27).
What are the key properties of N-(2,5-dichlorophenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
N-(2,5-dichlorophenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide has a molecular weight of 435.38 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dichlorophenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 24979170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).