[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(1,3-thiazol-2-yl)piperidin-4-yl]methanone

C21H24N4O2S — CID 17429252

IUPAC[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(1,3-thiazol-2-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2nccs2)CC1)N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C21H24N4O2S/c26-20(16-7-12-25(13-8-16)21-22-9-14-28-21)24-10-5-15(6-11-24)19-23-17-3-1-2-4-18(17)27-19/h1-4,9,14-16H,5-8,10-13H2
InChIKeyQVUGUINYCGSRNN-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.91
Rot. Bonds3

About [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(1,3-thiazol-2-yl)piperidin-4-yl]methanone

[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(1,3-thiazol-2-yl)piperidin-4-yl]methanone (PubChem CID 17429252) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(1,3-thiazol-2-yl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(1,3-thiazol-2-yl)piperidin-4-yl]methanone
PubChem CID17429252
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(1,3-thiazol-2-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2nccs2)CC1)N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C21H24N4O2S/c26-20(16-7-12-25(13-8-16)21-22-9-14-28-21)24-10-5-15(6-11-24)19-23-17-3-1-2-4-18(17)27-19/h1-4,9,14-16H,5-8,10-13H2
InChIKeyQVUGUINYCGSRNN-UHFFFAOYSA-N
XLogP3.91
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(1,3-thiazol-2-yl)piperidin-4-yl]methanone?
The IUPAC name of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(1,3-thiazol-2-yl)piperidin-4-yl]methanone (CID 17429252) is [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(1,3-thiazol-2-yl)piperidin-4-yl]methanone.
What is the SMILES notation for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(1,3-thiazol-2-yl)piperidin-4-yl]methanone?
The canonical SMILES for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(1,3-thiazol-2-yl)piperidin-4-yl]methanone is O=C(C1CCN(c2nccs2)CC1)N1CCC(c2nc3ccccc3o2)CC1.
What is the InChIKey of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(1,3-thiazol-2-yl)piperidin-4-yl]methanone?
The InChIKey is QVUGUINYCGSRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c26-20(16-7-12-25(13-8-16)21-22-9-14-28-21)24-10-5-15(6-11-24)19-23-17-3-1-2-4-18(17)27-19/h1-4,9,14-16H,5-8,10-13H2.
What are the key properties of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(1,3-thiazol-2-yl)piperidin-4-yl]methanone?
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(1,3-thiazol-2-yl)piperidin-4-yl]methanone has a molecular weight of 396.52 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(1,3-thiazol-2-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 17429252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).