[4-(5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone

C23H34N4O2 — CID 110233544

IUPAC[4-(5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone
SMILESCCn1ncc(C(=O)N2CCC(c3onc4c3CC(C(C)(C)C)CC4)CC2)c1C
InChIInChI=1S/C23H34N4O2/c1-6-27-15(2)19(14-24-27)22(28)26-11-9-16(10-12-26)21-18-13-17(23(3,4)5)7-8-20(18)25-29-21/h14,16-17H,6-13H2,1-5H3
InChIKeyRNVFGCDEULIKIB-UHFFFAOYSA-N
MW398.55 g/mol
LogP4.37
Rot. Bonds3

About [4-(5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone

[4-(5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone (PubChem CID 110233544) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is [4-(5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone
PubChem CID110233544
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC Name[4-(5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone
SMILESCCn1ncc(C(=O)N2CCC(c3onc4c3CC(C(C)(C)C)CC4)CC2)c1C
InChIInChI=1S/C23H34N4O2/c1-6-27-15(2)19(14-24-27)22(28)26-11-9-16(10-12-26)21-18-13-17(23(3,4)5)7-8-20(18)25-29-21/h14,16-17H,6-13H2,1-5H3
InChIKeyRNVFGCDEULIKIB-UHFFFAOYSA-N
XLogP4.37
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone?
The IUPAC name of [4-(5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone (CID 110233544) is [4-(5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [4-(5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone?
The canonical SMILES for [4-(5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone is CCn1ncc(C(=O)N2CCC(c3onc4c3CC(C(C)(C)C)CC4)CC2)c1C.
What is the InChIKey of [4-(5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone?
The InChIKey is RNVFGCDEULIKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2/c1-6-27-15(2)19(14-24-27)22(28)26-11-9-16(10-12-26)21-18-13-17(23(3,4)5)7-8-20(18)25-29-21/h14,16-17H,6-13H2,1-5H3.
What are the key properties of [4-(5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone?
[4-(5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone has a molecular weight of 398.55 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 110233544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).