[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

C17H20N4O2 — CID 124964339

IUPAC[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESO=C(c1noc2c1CCCC2)N1CCC[C@H](c2ccncn2)C1
InChIInChI=1S/C17H20N4O2/c22-17(16-13-5-1-2-6-15(13)23-20-16)21-9-3-4-12(10-21)14-7-8-18-11-19-14/h7-8,11-12H,1-6,9-10H2/t12-/m0/s1
InChIKeyHWUOBLYMVRTAKN-LBPRGKRZSA-N
MW312.37 g/mol
LogP2.36
Rot. Bonds2

About [(3S)-3-pyrimidin-4-ylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (PubChem CID 124964339) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is [(3S)-3-pyrimidin-4-ylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
PubChem CID124964339
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESO=C(c1noc2c1CCCC2)N1CCC[C@H](c2ccncn2)C1
InChIInChI=1S/C17H20N4O2/c22-17(16-13-5-1-2-6-15(13)23-20-16)21-9-3-4-12(10-21)14-7-8-18-11-19-14/h7-8,11-12H,1-6,9-10H2/t12-/m0/s1
InChIKeyHWUOBLYMVRTAKN-LBPRGKRZSA-N
XLogP2.36
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S)-3-pyrimidin-4-ylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone with MolForge

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Related Compounds

[(2S)-2-pyrimidin-4-ylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 124949721
6-[(3R)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-3-yl]-1H-pyrimidin-2-one
CID 124988426
6-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-3-yl]-1H-pyrimidin-2-one
CID 110115129
[(3S)-3-(6-methylpyrazin-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 125025117
(3-pyridin-4-yloxypiperidin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 122255893
[3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 110106873
[3-(4-chlorophenyl)azepan-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 121146664
[3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 110104071
[(3R)-3-pyrimidin-4-ylpiperidin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 124996356
[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 110106016
[(3R)-3-(4-methoxyphenyl)azepan-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 99876836
(1-methylpyrazol-4-yl)-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone
CID 95845824

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-pyrimidin-4-ylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The IUPAC name of [(3S)-3-pyrimidin-4-ylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (CID 124964339) is [(3S)-3-pyrimidin-4-ylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.
What is the SMILES notation for [(3S)-3-pyrimidin-4-ylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The canonical SMILES for [(3S)-3-pyrimidin-4-ylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is O=C(c1noc2c1CCCC2)N1CCC[C@H](c2ccncn2)C1.
What is the InChIKey of [(3S)-3-pyrimidin-4-ylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The InChIKey is HWUOBLYMVRTAKN-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20N4O2/c22-17(16-13-5-1-2-6-15(13)23-20-16)21-9-3-4-12(10-21)14-7-8-18-11-19-14/h7-8,11-12H,1-6,9-10H2/t12-/m0/s1.
What are the key properties of [(3S)-3-pyrimidin-4-ylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone has a molecular weight of 312.37 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-pyrimidin-4-ylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is sourced from PubChem (CID 124964339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).