N-[[5-[4-(carbamoylamino)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide

C21H24N4O5 — CID 139356109

IUPACN-[[5-[4-(carbamoylamino)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide
SMILESNC(=O)Nc1ccnc(-c2cccc3c2OC(CNC(=O)C2CCOCC2)CO3)c1
InChIInChI=1S/C21H24N4O5/c22-21(27)25-14-4-7-23-17(10-14)16-2-1-3-18-19(16)30-15(12-29-18)11-24-20(26)13-5-8-28-9-6-13/h1-4,7,10,13,15H,5-6,8-9,11-12H2,(H,24,26)(H3,22,23,25,27)
InChIKeyDXUNSZJCRZFTBQ-UHFFFAOYSA-N
MW412.45 g/mol
LogP1.92
Rot. Bonds5

About N-[[5-[4-(carbamoylamino)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide

N-[[5-[4-(carbamoylamino)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide (PubChem CID 139356109) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is N-[[5-[4-(carbamoylamino)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[[5-[4-(carbamoylamino)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide
PubChem CID139356109
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC NameN-[[5-[4-(carbamoylamino)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide
SMILESNC(=O)Nc1ccnc(-c2cccc3c2OC(CNC(=O)C2CCOCC2)CO3)c1
InChIInChI=1S/C21H24N4O5/c22-21(27)25-14-4-7-23-17(10-14)16-2-1-3-18-19(16)30-15(12-29-18)11-24-20(26)13-5-8-28-9-6-13/h1-4,7,10,13,15H,5-6,8-9,11-12H2,(H,24,26)(H3,22,23,25,27)
InChIKeyDXUNSZJCRZFTBQ-UHFFFAOYSA-N
XLogP1.92
TPSA124.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-(carbamoylamino)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide?
The IUPAC name of N-[[5-[4-(carbamoylamino)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide (CID 139356109) is N-[[5-[4-(carbamoylamino)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide.
What is the SMILES notation for N-[[5-[4-(carbamoylamino)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide?
The canonical SMILES for N-[[5-[4-(carbamoylamino)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide is NC(=O)Nc1ccnc(-c2cccc3c2OC(CNC(=O)C2CCOCC2)CO3)c1.
What is the InChIKey of N-[[5-[4-(carbamoylamino)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide?
The InChIKey is DXUNSZJCRZFTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5/c22-21(27)25-14-4-7-23-17(10-14)16-2-1-3-18-19(16)30-15(12-29-18)11-24-20(26)13-5-8-28-9-6-13/h1-4,7,10,13,15H,5-6,8-9,11-12H2,(H,24,26)(H3,22,23,25,27).
What are the key properties of N-[[5-[4-(carbamoylamino)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide?
N-[[5-[4-(carbamoylamino)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide has a molecular weight of 412.45 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-(carbamoylamino)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide is sourced from PubChem (CID 139356109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).