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

C20H20ClFN4OS — CID 25162692

IUPACN-(2-chloro-4-fluorophenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESCc1sc2ncnc(N3CCC(C(=O)Nc4ccc(F)cc4Cl)CC3)c2c1C
InChIInChI=1S/C20H20ClFN4OS/c1-11-12(2)28-20-17(11)18(23-10-24-20)26-7-5-13(6-8-26)19(27)25-16-4-3-14(22)9-15(16)21/h3-4,9-10,13H,5-8H2,1-2H3,(H,25,27)
InChIKeyJJGYGOKXZUFDTO-UHFFFAOYSA-N
MW418.93 g/mol
LogP4.96
Rot. Bonds3

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

N-(2-chloro-4-fluorophenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (PubChem CID 25162692) has the molecular formula C20H20ClFN4OS and a molecular weight of 418.93 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
PubChem CID25162692
Molecular FormulaC20H20ClFN4OS
Molecular Weight418.93 g/mol
Exact Mass418.10
IUPAC NameN-(2-chloro-4-fluorophenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESCc1sc2ncnc(N3CCC(C(=O)Nc4ccc(F)cc4Cl)CC3)c2c1C
InChIInChI=1S/C20H20ClFN4OS/c1-11-12(2)28-20-17(11)18(23-10-24-20)26-7-5-13(6-8-26)19(27)25-16-4-3-14(22)9-15(16)21/h3-4,9-10,13H,5-8H2,1-2H3,(H,25,27)
InChIKeyJJGYGOKXZUFDTO-UHFFFAOYSA-N
XLogP4.96
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (CID 25162692) is N-(2-chloro-4-fluorophenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is Cc1sc2ncnc(N3CCC(C(=O)Nc4ccc(F)cc4Cl)CC3)c2c1C.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The InChIKey is JJGYGOKXZUFDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4OS/c1-11-12(2)28-20-17(11)18(23-10-24-20)26-7-5-13(6-8-26)19(27)25-16-4-3-14(22)9-15(16)21/h3-4,9-10,13H,5-8H2,1-2H3,(H,25,27).
What are the key properties of N-(2-chloro-4-fluorophenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
N-(2-chloro-4-fluorophenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide has a molecular weight of 418.93 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 25162692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).