[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[5-(pyrrolidin-3-ylmethyl)-3-pyridinyl]methanone

C22H25N5O2 — CID 166624061

IUPAC[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[5-(pyrrolidin-3-ylmethyl)-3-pyridinyl]methanone
SMILESO=C(c1cncc(CC2CCNC2)c1)N1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C22H25N5O2/c28-21(18-12-17(14-24-15-18)11-16-5-6-23-13-16)26-7-9-27(10-8-26)22-25-19-3-1-2-4-20(19)29-22/h1-4,12,14-16,23H,5-11,13H2
InChIKeyQSYGHPXFJRKOAR-UHFFFAOYSA-N
MW391.48 g/mol
LogP2.34
Rot. Bonds4

About [4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[5-(pyrrolidin-3-ylmethyl)-3-pyridinyl]methanone

[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[5-(pyrrolidin-3-ylmethyl)-3-pyridinyl]methanone (PubChem CID 166624061) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is [4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[5-(pyrrolidin-3-ylmethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[5-(pyrrolidin-3-ylmethyl)-3-pyridinyl]methanone
PubChem CID166624061
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[5-(pyrrolidin-3-ylmethyl)-3-pyridinyl]methanone
SMILESO=C(c1cncc(CC2CCNC2)c1)N1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C22H25N5O2/c28-21(18-12-17(14-24-15-18)11-16-5-6-23-13-16)26-7-9-27(10-8-26)22-25-19-3-1-2-4-20(19)29-22/h1-4,12,14-16,23H,5-11,13H2
InChIKeyQSYGHPXFJRKOAR-UHFFFAOYSA-N
XLogP2.34
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride
CID 122081639
(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-[5-(pyrrolidin-3-ylmethyl)-3-pyridinyl]methanone;hydrochloride
CID 171711105
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylpyrimidin-5-yl)methanone
CID 166471741
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-morpholin-4-ylmethanone
CID 24632142
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 3415222
1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 171357656
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethanone;dihydrochloride
CID 119879851
N-[(1R,2S)-2-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]cyclohexyl]prop-2-enamide
CID 172888337
(2-amino-5-methyl-1H-imidazol-4-yl)-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methanone
CID 166613008
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride
CID 119879831
[4-(aminomethyl)piperidin-1-yl]-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methanone;dihydrochloride
CID 119423816
(2R)-1-(1,3-benzoxazol-2-yl)piperazine-2-carboxylic acid
CID 97055425

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[5-(pyrrolidin-3-ylmethyl)-3-pyridinyl]methanone?
The IUPAC name of [4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[5-(pyrrolidin-3-ylmethyl)-3-pyridinyl]methanone (CID 166624061) is [4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[5-(pyrrolidin-3-ylmethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[5-(pyrrolidin-3-ylmethyl)-3-pyridinyl]methanone?
The canonical SMILES for [4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[5-(pyrrolidin-3-ylmethyl)-3-pyridinyl]methanone is O=C(c1cncc(CC2CCNC2)c1)N1CCN(c2nc3ccccc3o2)CC1.
What is the InChIKey of [4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[5-(pyrrolidin-3-ylmethyl)-3-pyridinyl]methanone?
The InChIKey is QSYGHPXFJRKOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c28-21(18-12-17(14-24-15-18)11-16-5-6-23-13-16)26-7-9-27(10-8-26)22-25-19-3-1-2-4-20(19)29-22/h1-4,12,14-16,23H,5-11,13H2.
What are the key properties of [4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[5-(pyrrolidin-3-ylmethyl)-3-pyridinyl]methanone?
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[5-(pyrrolidin-3-ylmethyl)-3-pyridinyl]methanone has a molecular weight of 391.48 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[5-(pyrrolidin-3-ylmethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 166624061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).