N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]oxamide

C22H24N4O5 — CID 121107619

IUPACN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]oxamide
SMILESO=C(NCC1CCN(C(=O)c2ccncc2)CC1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H24N4O5/c27-20(21(28)25-17-1-2-18-19(13-17)31-12-11-30-18)24-14-15-5-9-26(10-6-15)22(29)16-3-7-23-8-4-16/h1-4,7-8,13,15H,5-6,9-12,14H2,(H,24,27)(H,25,28)
InChIKeyTWSPHNVWPKVYIT-UHFFFAOYSA-N
MW424.46 g/mol
LogP1.46
Rot. Bonds4

About N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]oxamide

N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]oxamide (PubChem CID 121107619) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]oxamide
PubChem CID121107619
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC NameN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]oxamide
SMILESO=C(NCC1CCN(C(=O)c2ccncc2)CC1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H24N4O5/c27-20(21(28)25-17-1-2-18-19(13-17)31-12-11-30-18)24-14-15-5-9-26(10-6-15)22(29)16-3-7-23-8-4-16/h1-4,7-8,13,15H,5-6,9-12,14H2,(H,24,27)(H,25,28)
InChIKeyTWSPHNVWPKVYIT-UHFFFAOYSA-N
XLogP1.46
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]oxamide
CID 90521977
N'-(1,3-benzodioxol-5-yl)-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]oxamide
CID 86263494
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]oxamide
CID 121107855
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
CID 121107781
N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
CID 121110131
N'-(2-fluorophenyl)-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]oxamide
CID 121107584
N'-(3-fluorophenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]oxamide
CID 90520979
N'-(2-cyanophenyl)-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]oxamide
CID 71786297
N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]-N'-[2-(trifluoromethyl)phenyl]oxamide
CID 71786309
N'-(2-methoxy-5-methylphenyl)-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]oxamide
CID 121107606
N'-[(2-chlorophenyl)methyl]-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]oxamide
CID 71786306
1-(4-ethoxyphenyl)-3-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]urea
CID 121108693

Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]oxamide?
The IUPAC name of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]oxamide (CID 121107619) is N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]oxamide.
What is the SMILES notation for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]oxamide?
The canonical SMILES for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]oxamide is O=C(NCC1CCN(C(=O)c2ccncc2)CC1)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]oxamide?
The InChIKey is TWSPHNVWPKVYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5/c27-20(21(28)25-17-1-2-18-19(13-17)31-12-11-30-18)24-14-15-5-9-26(10-6-15)22(29)16-3-7-23-8-4-16/h1-4,7-8,13,15H,5-6,9-12,14H2,(H,24,27)(H,25,28).
What are the key properties of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]oxamide?
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]oxamide has a molecular weight of 424.46 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]oxamide is sourced from PubChem (CID 121107619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).