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

C25H33N5OS — CID 38748570

IUPACN-[3-(diethylaminomethyl)phenyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESCCN(CC)Cc1cccc(NC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)c1
InChIInChI=1S/C25H33N5OS/c1-5-29(6-2)15-19-8-7-9-21(14-19)28-24(31)20-10-12-30(13-11-20)23-22-17(3)18(4)32-25(22)27-16-26-23/h7-9,14,16,20H,5-6,10-13,15H2,1-4H3,(H,28,31)
InChIKeyLMMBWWJOQQWJCZ-UHFFFAOYSA-N
MW451.64 g/mol
LogP5.01
Rot. Bonds7

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

N-[3-(diethylaminomethyl)phenyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (PubChem CID 38748570) has the molecular formula C25H33N5OS and a molecular weight of 451.64 g/mol. Its IUPAC name is N-[3-(diethylaminomethyl)phenyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(diethylaminomethyl)phenyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
PubChem CID38748570
Molecular FormulaC25H33N5OS
Molecular Weight451.64 g/mol
Exact Mass451.24
IUPAC NameN-[3-(diethylaminomethyl)phenyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESCCN(CC)Cc1cccc(NC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)c1
InChIInChI=1S/C25H33N5OS/c1-5-29(6-2)15-19-8-7-9-21(14-19)28-24(31)20-10-12-30(13-11-20)23-22-17(3)18(4)32-25(22)27-16-26-23/h7-9,14,16,20H,5-6,10-13,15H2,1-4H3,(H,28,31)
InChIKeyLMMBWWJOQQWJCZ-UHFFFAOYSA-N
XLogP5.01
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.64
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(cyclopropanecarbonylamino)phenyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 55573149
N-(4-acetamidophenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 30266901
N-benzyl-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 9268829
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 26448184
N-(3-chloro-4-methoxyphenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 30274478
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(4-morpholin-4-ylphenyl)piperidine-4-carboxamide
CID 30270407
3-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propanoic acid
CID 119350896
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 55954269
ethyl 2-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 24981791
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide
CID 18274285
N'-[4-(diethylamino)benzoyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbohydrazide
CID 41467756
[2-(3-methoxyanilino)-2-oxoethyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 55373611

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylaminomethyl)phenyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The IUPAC name of N-[3-(diethylaminomethyl)phenyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (CID 38748570) is N-[3-(diethylaminomethyl)phenyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[3-(diethylaminomethyl)phenyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[3-(diethylaminomethyl)phenyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is CCN(CC)Cc1cccc(NC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)c1.
What is the InChIKey of N-[3-(diethylaminomethyl)phenyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The InChIKey is LMMBWWJOQQWJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5OS/c1-5-29(6-2)15-19-8-7-9-21(14-19)28-24(31)20-10-12-30(13-11-20)23-22-17(3)18(4)32-25(22)27-16-26-23/h7-9,14,16,20H,5-6,10-13,15H2,1-4H3,(H,28,31).
What are the key properties of N-[3-(diethylaminomethyl)phenyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
N-[3-(diethylaminomethyl)phenyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide has a molecular weight of 451.64 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylaminomethyl)phenyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 38748570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).