N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carboxamide

C21H25N3O5 — CID 47050838

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carboxamide
SMILESCc1cc(C(=O)N2CCN(C(=O)Nc3ccc4c(c3)OCCCO4)CC2)c(C)o1
InChIInChI=1S/C21H25N3O5/c1-14-12-17(15(2)29-14)20(25)23-6-8-24(9-7-23)21(26)22-16-4-5-18-19(13-16)28-11-3-10-27-18/h4-5,12-13H,3,6-11H2,1-2H3,(H,22,26)
InChIKeyLFNKMICHEMOWRJ-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.05
Rot. Bonds2

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carboxamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carboxamide (PubChem CID 47050838) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carboxamide
PubChem CID47050838
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carboxamide
SMILESCc1cc(C(=O)N2CCN(C(=O)Nc3ccc4c(c3)OCCCO4)CC2)c(C)o1
InChIInChI=1S/C21H25N3O5/c1-14-12-17(15(2)29-14)20(25)23-6-8-24(9-7-23)21(26)22-16-4-5-18-19(13-16)28-11-3-10-27-18/h4-5,12-13H,3,6-11H2,1-2H3,(H,22,26)
InChIKeyLFNKMICHEMOWRJ-UHFFFAOYSA-N
XLogP3.05
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,5-dimethylfuran-3-carbonyl)-N-phenylpiperazine-1-carboxamide
CID 51276164
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-1-carboxamide
CID 115578699
4-(2,5-dimethylfuran-3-carbonyl)-N-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]piperazine-1-carboxamide
CID 47050868
4-(2,5-dimethylfuran-3-carbonyl)-N-(4-methyl-2-oxochromen-7-yl)piperazine-1-carboxamide
CID 47050835
4-(2,5-dimethylfuran-3-carbonyl)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]piperazine-1-carboxamide
CID 47050850
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]acetamide
CID 52678787
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 47032814
4-(2,5-dimethylfuran-3-carbonyl)-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]piperazine-1-carboxamide
CID 47050888
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(5-methyl-1,2-oxazol-3-yl)piperazine-1-carboxamide
CID 113114690
N-[3-chloro-4-(morpholine-4-carbonyl)phenyl]-2,5-dimethylfuran-3-carboxamide
CID 47063347
1-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]ethanone
CID 2101213
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 50748059

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carboxamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carboxamide (CID 47050838) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carboxamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carboxamide is Cc1cc(C(=O)N2CCN(C(=O)Nc3ccc4c(c3)OCCCO4)CC2)c(C)o1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carboxamide?
The InChIKey is LFNKMICHEMOWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-14-12-17(15(2)29-14)20(25)23-6-8-24(9-7-23)21(26)22-16-4-5-18-19(13-16)28-11-3-10-27-18/h4-5,12-13H,3,6-11H2,1-2H3,(H,22,26).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carboxamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carboxamide has a molecular weight of 399.45 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carboxamide is sourced from PubChem (CID 47050838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).