(3R)-1-[4-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]-3-imidazol-1-ylbutan-1-one

C23H34N4O2 — CID 92581698

IUPAC(3R)-1-[4-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]-3-imidazol-1-ylbutan-1-one
SMILESC[C@H](CC(=O)N1CCC(c2onc3c2C[C@H](C(C)(C)C)CC3)CC1)n1ccnc1
InChIInChI=1S/C23H34N4O2/c1-16(27-12-9-24-15-27)13-21(28)26-10-7-17(8-11-26)22-19-14-18(23(2,3)4)5-6-20(19)25-29-22/h9,12,15-18H,5-8,10-11,13-14H2,1-4H3/t16-,18-/m1/s1
InChIKeyCDHIAGYAFZYRON-SJLPKXTDSA-N
MW398.55 g/mol
LogP4.38
Rot. Bonds4

About (3R)-1-[4-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]-3-imidazol-1-ylbutan-1-one

(3R)-1-[4-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]-3-imidazol-1-ylbutan-1-one (PubChem CID 92581698) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is (3R)-1-[4-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]-3-imidazol-1-ylbutan-1-one.

Molecular Properties

Compound Name(3R)-1-[4-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]-3-imidazol-1-ylbutan-1-one
PubChem CID92581698
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC Name(3R)-1-[4-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]-3-imidazol-1-ylbutan-1-one
SMILESC[C@H](CC(=O)N1CCC(c2onc3c2C[C@H](C(C)(C)C)CC3)CC1)n1ccnc1
InChIInChI=1S/C23H34N4O2/c1-16(27-12-9-24-15-27)13-21(28)26-10-7-17(8-11-26)22-19-14-18(23(2,3)4)5-6-20(19)25-29-22/h9,12,15-18H,5-8,10-11,13-14H2,1-4H3/t16-,18-/m1/s1
InChIKeyCDHIAGYAFZYRON-SJLPKXTDSA-N
XLogP4.38
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R)-1-[4-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]-3-imidazol-1-ylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]-3-imidazol-1-ylbutan-1-one?
The IUPAC name of (3R)-1-[4-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]-3-imidazol-1-ylbutan-1-one (CID 92581698) is (3R)-1-[4-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]-3-imidazol-1-ylbutan-1-one.
What is the SMILES notation for (3R)-1-[4-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]-3-imidazol-1-ylbutan-1-one?
The canonical SMILES for (3R)-1-[4-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]-3-imidazol-1-ylbutan-1-one is C[C@H](CC(=O)N1CCC(c2onc3c2C[C@H](C(C)(C)C)CC3)CC1)n1ccnc1.
What is the InChIKey of (3R)-1-[4-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]-3-imidazol-1-ylbutan-1-one?
The InChIKey is CDHIAGYAFZYRON-SJLPKXTDSA-N. The full InChI is InChI=1S/C23H34N4O2/c1-16(27-12-9-24-15-27)13-21(28)26-10-7-17(8-11-26)22-19-14-18(23(2,3)4)5-6-20(19)25-29-22/h9,12,15-18H,5-8,10-11,13-14H2,1-4H3/t16-,18-/m1/s1.
What are the key properties of (3R)-1-[4-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]-3-imidazol-1-ylbutan-1-one?
(3R)-1-[4-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]-3-imidazol-1-ylbutan-1-one has a molecular weight of 398.55 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]-3-imidazol-1-ylbutan-1-one is sourced from PubChem (CID 92581698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).