1-(1,3-benzoxazol-2-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-4-carboxamide

C23H24ClN3O4 — CID 26034550

IUPAC1-(1,3-benzoxazol-2-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-4-carboxamide
SMILESO=C(NCc1cc(Cl)c2c(c1)OCCCO2)C1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C23H24ClN3O4/c24-17-12-15(13-20-21(17)30-11-3-10-29-20)14-25-22(28)16-6-8-27(9-7-16)23-26-18-4-1-2-5-19(18)31-23/h1-2,4-5,12-13,16H,3,6-11,14H2,(H,25,28)
InChIKeyCBNHWQHCFRXXJI-UHFFFAOYSA-N
MW441.92 g/mol
LogP4.18
Rot. Bonds4

About 1-(1,3-benzoxazol-2-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-4-carboxamide

1-(1,3-benzoxazol-2-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-4-carboxamide (PubChem CID 26034550) has the molecular formula C23H24ClN3O4 and a molecular weight of 441.92 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-2-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzoxazol-2-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-4-carboxamide
PubChem CID26034550
Molecular FormulaC23H24ClN3O4
Molecular Weight441.92 g/mol
Exact Mass441.15
IUPAC Name1-(1,3-benzoxazol-2-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-4-carboxamide
SMILESO=C(NCc1cc(Cl)c2c(c1)OCCCO2)C1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C23H24ClN3O4/c24-17-12-15(13-20-21(17)30-11-3-10-29-20)14-25-22(28)16-6-8-27(9-7-16)23-26-18-4-1-2-5-19(18)31-23/h1-2,4-5,12-13,16H,3,6-11,14H2,(H,25,28)
InChIKeyCBNHWQHCFRXXJI-UHFFFAOYSA-N
XLogP4.18
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(1,3-benzoxazol-2-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-4-carboxamide with MolForge

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Related Compounds

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 17419378
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide
CID 9291386
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 55633523
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 32785886
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 17429474
1-(1,3-benzoxazol-2-yl)-N-benzylpiperidine-3-carboxamide
CID 3622789
1-(1,3-benzoxazol-2-yl)-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide
CID 26025752
1-(1,3-benzoxazol-2-yl)-N-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carboxamide
CID 17494872
1-(1,3-benzoxazol-2-yl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide
CID 24611705
1-(1,3-benzoxazol-2-yl)-N-[2-(cycloheptylamino)ethyl]piperidine-4-carboxamide
CID 119620972
1-(1,3-benzoxazol-2-yl)-N-[[2-(methoxymethyl)phenyl]methyl]piperidine-4-carboxamide
CID 32605823
1-(1,3-benzoxazol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-4-carboxamide
CID 16594880

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-2-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-(1,3-benzoxazol-2-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-4-carboxamide (CID 26034550) is 1-(1,3-benzoxazol-2-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(1,3-benzoxazol-2-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(1,3-benzoxazol-2-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-4-carboxamide is O=C(NCc1cc(Cl)c2c(c1)OCCCO2)C1CCN(c2nc3ccccc3o2)CC1.
What is the InChIKey of 1-(1,3-benzoxazol-2-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-4-carboxamide?
The InChIKey is CBNHWQHCFRXXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O4/c24-17-12-15(13-20-21(17)30-11-3-10-29-20)14-25-22(28)16-6-8-27(9-7-16)23-26-18-4-1-2-5-19(18)31-23/h1-2,4-5,12-13,16H,3,6-11,14H2,(H,25,28).
What are the key properties of 1-(1,3-benzoxazol-2-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-4-carboxamide?
1-(1,3-benzoxazol-2-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-4-carboxamide has a molecular weight of 441.92 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-2-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 26034550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).