N-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C23H25N3O4 — CID 90655564

IUPACN-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCCN1CCC(c2nc3ccccc3o2)CC1)C1COc2ccccc2O1
InChIInChI=1S/C23H25N3O4/c27-22(21-15-28-19-7-3-4-8-20(19)29-21)24-11-14-26-12-9-16(10-13-26)23-25-17-5-1-2-6-18(17)30-23/h1-8,16,21H,9-15H2,(H,24,27)
InChIKeyBZVFQPWQPGERNH-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.96
Rot. Bonds5

About N-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 90655564) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is N-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID90655564
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC NameN-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCCN1CCC(c2nc3ccccc3o2)CC1)C1COc2ccccc2O1
InChIInChI=1S/C23H25N3O4/c27-22(21-15-28-19-7-3-4-8-20(19)29-21)24-11-14-26-12-9-16(10-13-26)23-25-17-5-1-2-6-18(17)30-23/h1-8,16,21H,9-15H2,(H,24,27)
InChIKeyBZVFQPWQPGERNH-UHFFFAOYSA-N
XLogP2.96
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-[3-(azepan-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41368308
N-[2-(cyclopropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 62664381
N-[2-(4-aminopyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 115319686
4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 10316831
(3R)-N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97417273
N-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51181705
1-(1,3-benzoxazol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-4-carboxamide
CID 16594880
2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(benzylcarbamoyl)acetamide
CID 55354015
3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(4-cyanophenyl)propanamide
CID 55521712
1,3-benzoxazol-2-ylmethyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 40764063
N-(3-aminopropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
CID 119407559
N-(6-hydroxyhexyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108808787

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 90655564) is N-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NCCN1CCC(c2nc3ccccc3o2)CC1)C1COc2ccccc2O1.
What is the InChIKey of N-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is BZVFQPWQPGERNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c27-22(21-15-28-19-7-3-4-8-20(19)29-21)24-11-14-26-12-9-16(10-13-26)23-25-17-5-1-2-6-18(17)30-23/h1-8,16,21H,9-15H2,(H,24,27).
What are the key properties of N-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 90655564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).