N-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]-6-pyrrol-1-ylhexanamide

C20H23N5O3 — CID 127254484

IUPACN-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]-6-pyrrol-1-ylhexanamide
SMILESO=C(CCCCCn1cccc1)Nc1n[nH]c(C2COc3ccccc3O2)n1
InChIInChI=1S/C20H23N5O3/c26-18(10-2-1-5-11-25-12-6-7-13-25)21-20-22-19(23-24-20)17-14-27-15-8-3-4-9-16(15)28-17/h3-4,6-9,12-13,17H,1-2,5,10-11,14H2,(H2,21,22,23,24,26)
InChIKeyAYDBKDIRLRGMIR-UHFFFAOYSA-N
MW381.44 g/mol
LogP3.32
Rot. Bonds8

About N-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]-6-pyrrol-1-ylhexanamide

N-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]-6-pyrrol-1-ylhexanamide (PubChem CID 127254484) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is N-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]-6-pyrrol-1-ylhexanamide.

Molecular Properties

Compound NameN-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]-6-pyrrol-1-ylhexanamide
PubChem CID127254484
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC NameN-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]-6-pyrrol-1-ylhexanamide
SMILESO=C(CCCCCn1cccc1)Nc1n[nH]c(C2COc3ccccc3O2)n1
InChIInChI=1S/C20H23N5O3/c26-18(10-2-1-5-11-25-12-6-7-13-25)21-20-22-19(23-24-20)17-14-27-15-8-3-4-9-16(15)28-17/h3-4,6-9,12-13,17H,1-2,5,10-11,14H2,(H2,21,22,23,24,26)
InChIKeyAYDBKDIRLRGMIR-UHFFFAOYSA-N
XLogP3.32
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-4-pyrrol-1-ylbutanamide
CID 127254482
4-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]-1,4-thiazinane 1,1-dioxide
CID 167991426
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-pyrrol-1-ylhexanamide
CID 127254983
N-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]-4-(4-oxoquinazolin-3-yl)butanamide
CID 71703140
N-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 71707880
N-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]decanediamide
CID 7564254
5-[2,3-dihydro-1,4-benzodioxin-3-yl(methyl)amino]-N-(4-methylphenyl)pentanamide
CID 54084023
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbutanamide
CID 127255198
N-(3,4-dichlorophenyl)-5-[2,3-dihydro-1,4-benzodioxin-3-yl(methyl)amino]pentanamide
CID 19422081
3-(5-bromoindol-1-yl)-N-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]propanamide
CID 71701461
N-(2-methyl-3H-benzimidazol-5-yl)-6-pyrrol-1-ylhexanamide
CID 127255298
methyl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
CID 136882816

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]-6-pyrrol-1-ylhexanamide?
The IUPAC name of N-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]-6-pyrrol-1-ylhexanamide (CID 127254484) is N-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]-6-pyrrol-1-ylhexanamide.
What is the SMILES notation for N-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]-6-pyrrol-1-ylhexanamide?
The canonical SMILES for N-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]-6-pyrrol-1-ylhexanamide is O=C(CCCCCn1cccc1)Nc1n[nH]c(C2COc3ccccc3O2)n1.
What is the InChIKey of N-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]-6-pyrrol-1-ylhexanamide?
The InChIKey is AYDBKDIRLRGMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c26-18(10-2-1-5-11-25-12-6-7-13-25)21-20-22-19(23-24-20)17-14-27-15-8-3-4-9-16(15)28-17/h3-4,6-9,12-13,17H,1-2,5,10-11,14H2,(H2,21,22,23,24,26).
What are the key properties of N-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]-6-pyrrol-1-ylhexanamide?
N-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]-6-pyrrol-1-ylhexanamide has a molecular weight of 381.44 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]-6-pyrrol-1-ylhexanamide is sourced from PubChem (CID 127254484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).