2-[1-cyclohexyl-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]acetamide

C18H22N4O3 — CID 97269576

IUPAC2-[1-cyclohexyl-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]acetamide
SMILESNC(=O)Cc1nc([C@H]2COc3ccccc3O2)n(C2CCCCC2)n1
InChIInChI=1S/C18H22N4O3/c19-16(23)10-17-20-18(22(21-17)12-6-2-1-3-7-12)15-11-24-13-8-4-5-9-14(13)25-15/h4-5,8-9,12,15H,1-3,6-7,10-11H2,(H2,19,23)/t15-/m1/s1
InChIKeyHIRBUGHWNVJUTN-OAHLLOKOSA-N
MW342.40 g/mol
LogP2.32
Rot. Bonds4

About 2-[1-cyclohexyl-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]acetamide

2-[1-cyclohexyl-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]acetamide (PubChem CID 97269576) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-[1-cyclohexyl-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[1-cyclohexyl-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]acetamide
PubChem CID97269576
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name2-[1-cyclohexyl-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]acetamide
SMILESNC(=O)Cc1nc([C@H]2COc3ccccc3O2)n(C2CCCCC2)n1
InChIInChI=1S/C18H22N4O3/c19-16(23)10-17-20-18(22(21-17)12-6-2-1-3-7-12)15-11-24-13-8-4-5-9-14(13)25-15/h4-5,8-9,12,15H,1-3,6-7,10-11H2,(H2,19,23)/t15-/m1/s1
InChIKeyHIRBUGHWNVJUTN-OAHLLOKOSA-N
XLogP2.32
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-cyclohexyl-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]acetamide
CID 97269577
2-[[4-amino-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7860910
4-cyclopentyl-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1H-1,2,4-triazole-5-thione
CID 42108862
2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1039930
2-[1-cyclohexyl-5-[(2,3,6-trimethylphenoxy)methyl]-1,2,4-triazol-3-yl]acetamide
CID 72892875
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-piperidin-1-ylethanone
CID 3309751
4-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazole
CID 115394450
2-[(5R)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazol-5-yl]ethanamine
CID 53319577
2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 2415831
[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406845
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone
CID 95348926
3-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]propanoic acid
CID 156598632

Frequently Asked Questions

What is the IUPAC name of 2-[1-cyclohexyl-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-[1-cyclohexyl-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]acetamide (CID 97269576) is 2-[1-cyclohexyl-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-[1-cyclohexyl-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-[1-cyclohexyl-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]acetamide is NC(=O)Cc1nc([C@H]2COc3ccccc3O2)n(C2CCCCC2)n1.
What is the InChIKey of 2-[1-cyclohexyl-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]acetamide?
The InChIKey is HIRBUGHWNVJUTN-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22N4O3/c19-16(23)10-17-20-18(22(21-17)12-6-2-1-3-7-12)15-11-24-13-8-4-5-9-14(13)25-15/h4-5,8-9,12,15H,1-3,6-7,10-11H2,(H2,19,23)/t15-/m1/s1.
What are the key properties of 2-[1-cyclohexyl-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]acetamide?
2-[1-cyclohexyl-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]acetamide has a molecular weight of 342.40 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-cyclohexyl-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 97269576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).