N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carboxamide

C23H29N5O3 — CID 53170453

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)C1CCN(c2cc(N3CCCCC3)ncn2)CC1
InChIInChI=1S/C23H29N5O3/c29-23(26-18-4-5-19-20(14-18)31-13-12-30-19)17-6-10-28(11-7-17)22-15-21(24-16-25-22)27-8-2-1-3-9-27/h4-5,14-17H,1-3,6-13H2,(H,26,29)
InChIKeyAWTUPJXBJSYNNA-UHFFFAOYSA-N
MW423.52 g/mol
LogP3.09
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carboxamide (PubChem CID 53170453) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carboxamide
PubChem CID53170453
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)C1CCN(c2cc(N3CCCCC3)ncn2)CC1
InChIInChI=1S/C23H29N5O3/c29-23(26-18-4-5-19-20(14-18)31-13-12-30-19)17-6-10-28(11-7-17)22-15-21(24-16-25-22)27-8-2-1-3-9-27/h4-5,14-17H,1-3,6-13H2,(H,26,29)
InChIKeyAWTUPJXBJSYNNA-UHFFFAOYSA-N
XLogP3.09
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[6-(3-fluorophenyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 53062203
(3R)-1-(6-cyclopropylpyrimidin-4-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide
CID 99873086
1-(6-cyclopropylpyridazin-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-4-carboxamide
CID 126853993
N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarboxamide
CID 730787
4-(azepane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxamide
CID 109150262
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(piperidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109146056
methyl 4-[[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 53170457
N-(3-chlorophenyl)-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-4-carboxamide
CID 53170437
N-(3-chloro-4-methoxyphenyl)-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-4-carboxamide
CID 53170445
N-(3,5-dimethoxyphenyl)-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-4-carboxamide
CID 53170427
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
CID 1432051
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
CID 110344159

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carboxamide (CID 53170453) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)C1CCN(c2cc(N3CCCCC3)ncn2)CC1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carboxamide?
The InChIKey is AWTUPJXBJSYNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c29-23(26-18-4-5-19-20(14-18)31-13-12-30-19)17-6-10-28(11-7-17)22-15-21(24-16-25-22)27-8-2-1-3-9-27/h4-5,14-17H,1-3,6-13H2,(H,26,29).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carboxamide has a molecular weight of 423.52 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 53170453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).