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

C22H27N3O2 — CID 126437582

IUPAC4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl-[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]methanone
SMILESO=C(c1onc2c1CCCC2)N1CCN([C@H]2CCc3ccccc3C2)CC1
InChIInChI=1S/C22H27N3O2/c26-22(21-19-7-3-4-8-20(19)23-27-21)25-13-11-24(12-14-25)18-10-9-16-5-1-2-6-17(16)15-18/h1-2,5-6,18H,3-4,7-15H2/t18-/m0/s1
InChIKeyISFRQACLBKBUQM-SFHVURJKSA-N
MW365.48 g/mol
LogP2.87
Rot. Bonds2

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

4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl-[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]methanone (PubChem CID 126437582) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl-[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl-[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]methanone
PubChem CID126437582
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl-[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]methanone
SMILESO=C(c1onc2c1CCCC2)N1CCN([C@H]2CCc3ccccc3C2)CC1
InChIInChI=1S/C22H27N3O2/c26-22(21-19-7-3-4-8-20(19)23-27-21)25-13-11-24(12-14-25)18-10-9-16-5-1-2-6-17(16)15-18/h1-2,5-6,18H,3-4,7-15H2/t18-/m0/s1
InChIKeyISFRQACLBKBUQM-SFHVURJKSA-N
XLogP2.87
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methanone
CID 56887001
1H-indazol-3-yl-[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]methanone
CID 95706821
(1-methylpyrazol-4-yl)-[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]methanone
CID 95720627
(5-methyl-1H-imidazol-4-yl)-[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]methanone
CID 95469001
(6-amino-3-pyridinyl)-[4-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]methanone
CID 95725486
(2-ethyl-4-pyridinyl)-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methanone
CID 56913190
3-[4-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
CID 95729823
2H-benzotriazol-5-yl-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methanone
CID 56910480
(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]methanone
CID 131928639
[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 95718041
[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 56904168
[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
CID 126451015

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl-[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]methanone?
The IUPAC name of 4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl-[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]methanone (CID 126437582) is 4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl-[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for 4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl-[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for 4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl-[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]methanone is O=C(c1onc2c1CCCC2)N1CCN([C@H]2CCc3ccccc3C2)CC1.
What is the InChIKey of 4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl-[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]methanone?
The InChIKey is ISFRQACLBKBUQM-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27N3O2/c26-22(21-19-7-3-4-8-20(19)23-27-21)25-13-11-24(12-14-25)18-10-9-16-5-1-2-6-17(16)15-18/h1-2,5-6,18H,3-4,7-15H2/t18-/m0/s1.
What are the key properties of 4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl-[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]methanone?
4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl-[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]methanone has a molecular weight of 365.48 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl-[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 126437582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).