2-[(3S)-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-methylpropyl)piperazin-1-yl]-1,3-benzoxazole-4-carboxamide;hydrochloride

C25H38ClN5O2 — CID 140530136

IUPAC2-[(3S)-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-methylpropyl)piperazin-1-yl]-1,3-benzoxazole-4-carboxamide;hydrochloride
SMILESCC(C)C[C@H]1CN(c2nc3c(C(N)=O)cccc3o2)CCN1C1CC2CCCC(C1)N2C.Cl
InChIInChI=1S/C25H37N5O2.ClH/c1-16(2)12-20-15-29(25-27-23-21(24(26)31)8-5-9-22(23)32-25)10-11-30(20)19-13-17-6-4-7-18(14-19)28(17)3;/h5,8-9,16-20H,4,6-7,10-15H2,1-3H3,(H2,26,31);1H/t17?,18?,19?,20-;/m0./s1
InChIKeyLXETXXLYEACBNX-WEARROQMSA-N
MW476.07 g/mol
LogP3.90
Rot. Bonds5

About 2-[(3S)-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-methylpropyl)piperazin-1-yl]-1,3-benzoxazole-4-carboxamide;hydrochloride

2-[(3S)-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-methylpropyl)piperazin-1-yl]-1,3-benzoxazole-4-carboxamide;hydrochloride (PubChem CID 140530136) has the molecular formula C25H38ClN5O2 and a molecular weight of 476.07 g/mol. Its IUPAC name is 2-[(3S)-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-methylpropyl)piperazin-1-yl]-1,3-benzoxazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-[(3S)-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-methylpropyl)piperazin-1-yl]-1,3-benzoxazole-4-carboxamide;hydrochloride
PubChem CID140530136
Molecular FormulaC25H38ClN5O2
Molecular Weight476.07 g/mol
Exact Mass475.27
IUPAC Name2-[(3S)-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-methylpropyl)piperazin-1-yl]-1,3-benzoxazole-4-carboxamide;hydrochloride
SMILESCC(C)C[C@H]1CN(c2nc3c(C(N)=O)cccc3o2)CCN1C1CC2CCCC(C1)N2C.Cl
InChIInChI=1S/C25H37N5O2.ClH/c1-16(2)12-20-15-29(25-27-23-21(24(26)31)8-5-9-22(23)32-25)10-11-30(20)19-13-17-6-4-7-18(14-19)28(17)3;/h5,8-9,16-20H,4,6-7,10-15H2,1-3H3,(H2,26,31);1H/t17?,18?,19?,20-;/m0./s1
InChIKeyLXETXXLYEACBNX-WEARROQMSA-N
XLogP3.90
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.07
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3S)-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-methylpropyl)piperazin-1-yl]-1,3-benzoxazole-4-carboxamide;hydrochloride with MolForge

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Related Compounds

2-[9-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-6,9-diazaspiro[4.5]decan-6-yl]-1,3-benzoxazole-4-carboxamide
CID 140530050
2-[3-hydroxybutyl-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-benzoxazole-4-carboxamide
CID 140530064
N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride
CID 66873673
2-(N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)anilino)-1,3-benzoxazole-4-carboxamide;hydrochloride
CID 140530101
2-[(2S)-2-carbamoylpyrrolidin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride
CID 66874122
2-[(3S)-3-ethylmorpholin-4-yl]-N-[(1R,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1,3-benzoxazole-4-carboxamide
CID 52945489
2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide
CID 58085863
2-[2,6-dimethyl-4-(2-methylpropanoyl)piperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide
CID 76663259
N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[(3S)-3-propan-2-ylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide
CID 58085900
2-[(2S,6S)-2,6-dimethyl-4-methylsulfonylpiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide
CID 58085802
2-(3-aminopentan-3-yl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride
CID 68996761
2-[(2S,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide
CID 91501609

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-methylpropyl)piperazin-1-yl]-1,3-benzoxazole-4-carboxamide;hydrochloride?
The IUPAC name of 2-[(3S)-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-methylpropyl)piperazin-1-yl]-1,3-benzoxazole-4-carboxamide;hydrochloride (CID 140530136) is 2-[(3S)-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-methylpropyl)piperazin-1-yl]-1,3-benzoxazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 2-[(3S)-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-methylpropyl)piperazin-1-yl]-1,3-benzoxazole-4-carboxamide;hydrochloride?
The canonical SMILES for 2-[(3S)-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-methylpropyl)piperazin-1-yl]-1,3-benzoxazole-4-carboxamide;hydrochloride is CC(C)C[C@H]1CN(c2nc3c(C(N)=O)cccc3o2)CCN1C1CC2CCCC(C1)N2C.Cl.
What is the InChIKey of 2-[(3S)-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-methylpropyl)piperazin-1-yl]-1,3-benzoxazole-4-carboxamide;hydrochloride?
The InChIKey is LXETXXLYEACBNX-WEARROQMSA-N. The full InChI is InChI=1S/C25H37N5O2.ClH/c1-16(2)12-20-15-29(25-27-23-21(24(26)31)8-5-9-22(23)32-25)10-11-30(20)19-13-17-6-4-7-18(14-19)28(17)3;/h5,8-9,16-20H,4,6-7,10-15H2,1-3H3,(H2,26,31);1H/t17?,18?,19?,20-;/m0./s1.
What are the key properties of 2-[(3S)-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-methylpropyl)piperazin-1-yl]-1,3-benzoxazole-4-carboxamide;hydrochloride?
2-[(3S)-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-methylpropyl)piperazin-1-yl]-1,3-benzoxazole-4-carboxamide;hydrochloride has a molecular weight of 476.07 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-methylpropyl)piperazin-1-yl]-1,3-benzoxazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 140530136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).