N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-[3-(1,2,4-triazol-4-yl)phenyl]oxamide

C19H17N5O4 — CID 51052929

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-[3-(1,2,4-triazol-4-yl)phenyl]oxamide
SMILESO=C(NCC1COc2ccccc2O1)C(=O)Nc1cccc(-n2cnnc2)c1
InChIInChI=1S/C19H17N5O4/c25-18(20-9-15-10-27-16-6-1-2-7-17(16)28-15)19(26)23-13-4-3-5-14(8-13)24-11-21-22-12-24/h1-8,11-12,15H,9-10H2,(H,20,25)(H,23,26)
InChIKeyNDOCQDNZJBXQRE-UHFFFAOYSA-N
MW379.38 g/mol
LogP1.16
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-[3-(1,2,4-triazol-4-yl)phenyl]oxamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-[3-(1,2,4-triazol-4-yl)phenyl]oxamide (PubChem CID 51052929) has the molecular formula C19H17N5O4 and a molecular weight of 379.38 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-[3-(1,2,4-triazol-4-yl)phenyl]oxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-[3-(1,2,4-triazol-4-yl)phenyl]oxamide
PubChem CID51052929
Molecular FormulaC19H17N5O4
Molecular Weight379.38 g/mol
Exact Mass379.13
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-[3-(1,2,4-triazol-4-yl)phenyl]oxamide
SMILESO=C(NCC1COc2ccccc2O1)C(=O)Nc1cccc(-n2cnnc2)c1
InChIInChI=1S/C19H17N5O4/c25-18(20-9-15-10-27-16-6-1-2-7-17(16)28-15)19(26)23-13-4-3-5-14(8-13)24-11-21-22-12-24/h1-8,11-12,15H,9-10H2,(H,20,25)(H,23,26)
InChIKeyNDOCQDNZJBXQRE-UHFFFAOYSA-N
XLogP1.16
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)oxamide
CID 108502535
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-(1,3,5-trimethylpyrazol-4-yl)oxamide
CID 51971488
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-pyridin-2-yloxamide
CID 7097724
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(tetrazol-1-yl)benzamide
CID 47005048
1-(3-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea
CID 108870211
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxamide
CID 7241999
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylurea
CID 4738249
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-(1H-pyrazol-5-yl)oxamide
CID 52897961
N'-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-(2-phenylethyl)oxamide
CID 6593594
N-(2-methylpropyl)-N'-[3-(1,2,4-triazol-4-yl)phenyl]oxamide
CID 51054016
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-prop-2-enyloxamide
CID 108526464
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-propan-2-yloxamide
CID 34566020

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-[3-(1,2,4-triazol-4-yl)phenyl]oxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-[3-(1,2,4-triazol-4-yl)phenyl]oxamide (CID 51052929) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-[3-(1,2,4-triazol-4-yl)phenyl]oxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-[3-(1,2,4-triazol-4-yl)phenyl]oxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-[3-(1,2,4-triazol-4-yl)phenyl]oxamide is O=C(NCC1COc2ccccc2O1)C(=O)Nc1cccc(-n2cnnc2)c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-[3-(1,2,4-triazol-4-yl)phenyl]oxamide?
The InChIKey is NDOCQDNZJBXQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4/c25-18(20-9-15-10-27-16-6-1-2-7-17(16)28-15)19(26)23-13-4-3-5-14(8-13)24-11-21-22-12-24/h1-8,11-12,15H,9-10H2,(H,20,25)(H,23,26).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-[3-(1,2,4-triazol-4-yl)phenyl]oxamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-[3-(1,2,4-triazol-4-yl)phenyl]oxamide has a molecular weight of 379.38 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-[3-(1,2,4-triazol-4-yl)phenyl]oxamide is sourced from PubChem (CID 51052929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).