2-(N-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)anilino)-1,3-benzoxazole-4-carboxamide

C23H27N5O2 — CID 140530047

IUPAC2-(N-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)anilino)-1,3-benzoxazole-4-carboxamide
SMILESCN1CC2CC(N(c3ccccc3)c3nc4c(C(N)=O)cccc4o3)CC(C1)N2C
InChIInChI=1S/C23H27N5O2/c1-26-13-17-11-16(12-18(14-26)27(17)2)28(15-7-4-3-5-8-15)23-25-21-19(22(24)29)9-6-10-20(21)30-23/h3-10,16-18H,11-14H2,1-2H3,(H2,24,29)
InChIKeyPMLWBRBWAJQJTO-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.84
Rot. Bonds4

About 2-(N-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)anilino)-1,3-benzoxazole-4-carboxamide

2-(N-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)anilino)-1,3-benzoxazole-4-carboxamide (PubChem CID 140530047) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-(N-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)anilino)-1,3-benzoxazole-4-carboxamide.

Molecular Properties

Compound Name2-(N-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)anilino)-1,3-benzoxazole-4-carboxamide
PubChem CID140530047
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name2-(N-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)anilino)-1,3-benzoxazole-4-carboxamide
SMILESCN1CC2CC(N(c3ccccc3)c3nc4c(C(N)=O)cccc4o3)CC(C1)N2C
InChIInChI=1S/C23H27N5O2/c1-26-13-17-11-16(12-18(14-26)27(17)2)28(15-7-4-3-5-8-15)23-25-21-19(22(24)29)9-6-10-20(21)30-23/h3-10,16-18H,11-14H2,1-2H3,(H2,24,29)
InChIKeyPMLWBRBWAJQJTO-UHFFFAOYSA-N
XLogP2.84
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(N-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)anilino)-1,3-benzoxazole-4-carboxamide with MolForge

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Related Compounds

2-(N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)anilino)-1,3-benzoxazole-4-carboxamide;hydrochloride
CID 140530101
2-[3-hydroxybutyl-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-benzoxazole-4-carboxamide
CID 140530064
2-(4-methylphenyl)-1,3-benzoxazole-4-carboxamide
CID 66620652
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-[(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
3-(N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzoic acid;dihydrochloride
CID 70098095
N-(1-benzylpyrrolidin-3-yl)-N,2-dimethyl-1,3-benzoxazole-4-carboxamide
CID 136538580
2-(diethylaminomethyl)-1,3-benzoxazole-4-carboxamide
CID 143625797
2-(1-benzyl-2-methylpyrrolidin-2-yl)-1,3-benzoxazole-4-carboxamide
CID 68627071
N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-methylsulfanyl-1,3-benzoxazole-4-carboxamide;hydrochloride
CID 66873538
[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-4-yl)methanone
CID 167752603
2-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]benzamide
CID 176898478

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)anilino)-1,3-benzoxazole-4-carboxamide?
The IUPAC name of 2-(N-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)anilino)-1,3-benzoxazole-4-carboxamide (CID 140530047) is 2-(N-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)anilino)-1,3-benzoxazole-4-carboxamide.
What is the SMILES notation for 2-(N-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)anilino)-1,3-benzoxazole-4-carboxamide?
The canonical SMILES for 2-(N-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)anilino)-1,3-benzoxazole-4-carboxamide is CN1CC2CC(N(c3ccccc3)c3nc4c(C(N)=O)cccc4o3)CC(C1)N2C.
What is the InChIKey of 2-(N-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)anilino)-1,3-benzoxazole-4-carboxamide?
The InChIKey is PMLWBRBWAJQJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-26-13-17-11-16(12-18(14-26)27(17)2)28(15-7-4-3-5-8-15)23-25-21-19(22(24)29)9-6-10-20(21)30-23/h3-10,16-18H,11-14H2,1-2H3,(H2,24,29).
What are the key properties of 2-(N-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)anilino)-1,3-benzoxazole-4-carboxamide?
2-(N-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)anilino)-1,3-benzoxazole-4-carboxamide has a molecular weight of 405.50 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)anilino)-1,3-benzoxazole-4-carboxamide is sourced from PubChem (CID 140530047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).