[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

C23H31N3O3 — CID 41139801

IUPAC[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2noc3c2C[C@H](C(C)(C)C)CC3)CC1
InChIInChI=1S/C23H31N3O3/c1-23(2,3)16-9-10-19-17(15-16)21(24-29-19)22(27)26-13-11-25(12-14-26)18-7-5-6-8-20(18)28-4/h5-8,16H,9-15H2,1-4H3/t16-/m1/s1
InChIKeyNXVIVVUATKYGPD-MRXNPFEDSA-N
MW397.52 g/mol
LogP3.80
Rot. Bonds3

About [(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 41139801) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is [(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID41139801
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2noc3c2C[C@H](C(C)(C)C)CC3)CC1
InChIInChI=1S/C23H31N3O3/c1-23(2,3)16-9-10-19-17(15-16)21(24-29-19)22(27)26-13-11-25(12-14-26)18-7-5-6-8-20(18)28-4/h5-8,16H,9-15H2,1-4H3/t16-/m1/s1
InChIKeyNXVIVVUATKYGPD-MRXNPFEDSA-N
XLogP3.80
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325550
[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 51583973
[(5S)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 40976018
[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4116089
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 2741374
(2-cyclopropyl-6-methylpyrimidin-4-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 146080208
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-3-(4-methylpiperidin-1-yl)propane-1,3-dione
CID 108959153
(5-hydroxy-3-pyridinyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 110854337
[4-(2-methoxyphenyl)piperazin-1-yl]-(3,4,5,6-tetrachloro-2-pyridinyl)methanone
CID 26912380
[4-(2-methoxyphenyl)piperazin-1-yl]-[6-(oxolan-2-ylmethylamino)pyridazin-3-yl]methanone
CID 109114845
3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 9335607
(3-methoxy-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 91956550

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (CID 41139801) is [(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is COc1ccccc1N1CCN(C(=O)c2noc3c2C[C@H](C(C)(C)C)CC3)CC1.
What is the InChIKey of [(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is NXVIVVUATKYGPD-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-23(2,3)16-9-10-19-17(15-16)21(24-29-19)22(27)26-13-11-25(12-14-26)18-7-5-6-8-20(18)28-4/h5-8,16H,9-15H2,1-4H3/t16-/m1/s1.
What are the key properties of [(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 397.52 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 41139801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).