2-[5-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]-1-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]acetamide

C19H23N5O3 — CID 133125692

IUPAC2-[5-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]-1-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]acetamide
SMILESNC(=O)Cc1nc(CCN2C[C@H]3CC[C@@H]2C3)n(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C19H23N5O3/c20-17(25)9-18-21-19(5-6-23-10-12-1-2-13(23)7-12)24(22-18)14-3-4-15-16(8-14)27-11-26-15/h3-4,8,12-13H,1-2,5-7,9-11H2,(H2,20,25)/t12-,13+/m0/s1
InChIKeyGNNNEONPJYUYGS-QWHCGFSZSA-N
MW369.43 g/mol
LogP1.05
Rot. Bonds6

About 2-[5-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]-1-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]acetamide

2-[5-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]-1-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]acetamide (PubChem CID 133125692) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is 2-[5-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]-1-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[5-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]-1-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]acetamide
PubChem CID133125692
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Name2-[5-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]-1-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]acetamide
SMILESNC(=O)Cc1nc(CCN2C[C@H]3CC[C@@H]2C3)n(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C19H23N5O3/c20-17(25)9-18-21-19(5-6-23-10-12-1-2-13(23)7-12)24(22-18)14-3-4-15-16(8-14)27-11-26-15/h3-4,8,12-13H,1-2,5-7,9-11H2,(H2,20,25)/t12-,13+/m0/s1
InChIKeyGNNNEONPJYUYGS-QWHCGFSZSA-N
XLogP1.05
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[5-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]-1-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]acetamide with MolForge

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Related Compounds

2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-methyl-6-oxopyridazin-3-yl)-1,2,4-triazol-3-yl]acetamide
CID 72910998
3-[2-(1,3-benzodioxol-5-yl)-5-[hydroxy(phenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 72866989
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1,2,4-triazol-3-yl]acetamide
CID 146039708
1-(1,3-benzodioxol-5-yl)-5-(2-imidazol-1-ylethyl)-3-(2-phenylethyl)-1,2,4-triazole
CID 50956326
N-[[2-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 50969979
1-[2-(1,3-benzodioxol-5-yl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide
CID 72842562
2-[1-(3-chlorophenyl)-5-(oxolan-3-ylmethyl)-1,2,4-triazol-3-yl]acetamide
CID 74230318
N-[3-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 131915645
4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-hydroxyethyl)-1,2,4-triazol-3-yl]benzamide
CID 72882531
2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]adamantan-2-amine
CID 45024514
4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethyl]phenol
CID 84785577
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 72838298

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]-1-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-[5-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]-1-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]acetamide (CID 133125692) is 2-[5-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]-1-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-[5-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]-1-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-[5-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]-1-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]acetamide is NC(=O)Cc1nc(CCN2C[C@H]3CC[C@@H]2C3)n(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-[5-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]-1-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]acetamide?
The InChIKey is GNNNEONPJYUYGS-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H23N5O3/c20-17(25)9-18-21-19(5-6-23-10-12-1-2-13(23)7-12)24(22-18)14-3-4-15-16(8-14)27-11-26-15/h3-4,8,12-13H,1-2,5-7,9-11H2,(H2,20,25)/t12-,13+/m0/s1.
What are the key properties of 2-[5-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]-1-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]acetamide?
2-[5-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]-1-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]acetamide has a molecular weight of 369.43 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]-1-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 133125692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).