4-[[(2R)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]propanoyl]amino]benzamide

C22H25N4O3+ — CID 9106275

IUPAC4-[[(2R)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]propanoyl]amino]benzamide
SMILESC[C@H](C(=O)Nc1ccc(C(N)=O)cc1)[NH+]1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C22H24N4O3/c1-14(21(28)24-17-8-6-15(7-9-17)20(23)27)26-12-10-16(11-13-26)22-25-18-4-2-3-5-19(18)29-22/h2-9,14,16H,10-13H2,1H3,(H2,23,27)(H,24,28)/p+1/t14-/m1/s1
InChIKeyMJRHMBPWSHMTJE-CQSZACIVSA-O
MW393.47 g/mol
LogP1.72
Rot. Bonds5

About 4-[[(2R)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]propanoyl]amino]benzamide

4-[[(2R)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]propanoyl]amino]benzamide (PubChem CID 9106275) has the molecular formula C22H25N4O3+ and a molecular weight of 393.47 g/mol. Its IUPAC name is 4-[[(2R)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]propanoyl]amino]benzamide.

Molecular Properties

Compound Name4-[[(2R)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]propanoyl]amino]benzamide
PubChem CID9106275
Molecular FormulaC22H25N4O3+
Molecular Weight393.47 g/mol
Exact Mass393.19
IUPAC Name4-[[(2R)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]propanoyl]amino]benzamide
SMILESC[C@H](C(=O)Nc1ccc(C(N)=O)cc1)[NH+]1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C22H24N4O3/c1-14(21(28)24-17-8-6-15(7-9-17)20(23)27)26-12-10-16(11-13-26)22-25-18-4-2-3-5-19(18)29-22/h2-9,14,16H,10-13H2,1H3,(H2,23,27)(H,24,28)/p+1/t14-/m1/s1
InChIKeyMJRHMBPWSHMTJE-CQSZACIVSA-O
XLogP1.72
TPSA102.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[(2R)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]propanoyl]amino]benzamide with MolForge

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Related Compounds

4-[[(2R)-2-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]propanoyl]amino]benzamide
CID 31986928
1-[4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenyl]-3-phenylurea
CID 39952257
2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(4-chlorophenyl)propanamide
CID 46402845
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836201
3-[(2-cyclopropyl-1,3-benzoxazol-6-yl)amino]-2-methyl-3-oxopropanoic acid
CID 122099672
N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-phenoxypropanamide
CID 86930482
2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(4-methylsulfonylphenyl)acetamide
CID 16577327
(2R)-N-phenyl-2-piperidin-1-ium-1-ylpropanamide
CID 7999786
(2S,3S)-2-amino-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-methylpentanamide
CID 61178533
4-[1-amino-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-N-pyridin-4-ylbenzamide
CID 15982247
4-[3-(1,3-benzoxazol-2-yl)propanoylamino]benzamide
CID 9404315
4-(1,3-benzoxazol-2-yl)-N-phenylpiperidine-1-carbothioamide
CID 1430254

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]propanoyl]amino]benzamide?
The IUPAC name of 4-[[(2R)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]propanoyl]amino]benzamide (CID 9106275) is 4-[[(2R)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]propanoyl]amino]benzamide.
What is the SMILES notation for 4-[[(2R)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]propanoyl]amino]benzamide?
The canonical SMILES for 4-[[(2R)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]propanoyl]amino]benzamide is C[C@H](C(=O)Nc1ccc(C(N)=O)cc1)[NH+]1CCC(c2nc3ccccc3o2)CC1.
What is the InChIKey of 4-[[(2R)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]propanoyl]amino]benzamide?
The InChIKey is MJRHMBPWSHMTJE-CQSZACIVSA-O. The full InChI is InChI=1S/C22H24N4O3/c1-14(21(28)24-17-8-6-15(7-9-17)20(23)27)26-12-10-16(11-13-26)22-25-18-4-2-3-5-19(18)29-22/h2-9,14,16H,10-13H2,1H3,(H2,23,27)(H,24,28)/p+1/t14-/m1/s1.
What are the key properties of 4-[[(2R)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]propanoyl]amino]benzamide?
4-[[(2R)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]propanoyl]amino]benzamide has a molecular weight of 393.47 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]propanoyl]amino]benzamide is sourced from PubChem (CID 9106275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).