(2S)-1-[4-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropan-1-one

C25H38N4O2 — CID 95852072

IUPAC(2S)-1-[4-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropan-1-one
SMILESCc1cc(C)n(C[C@H](C)C(=O)N2CCC(c3onc4c3C[C@@H](C(C)(C)C)CC4)CC2)n1
InChIInChI=1S/C25H38N4O2/c1-16(15-29-18(3)13-17(2)26-29)24(30)28-11-9-19(10-12-28)23-21-14-20(25(4,5)6)7-8-22(21)27-31-23/h13,16,19-20H,7-12,14-15H2,1-6H3/t16-,20-/m0/s1
InChIKeyXAOGLSNNONOGPS-JXFKEZNVSA-N
MW426.61 g/mol
LogP4.68
Rot. Bonds4

About (2S)-1-[4-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropan-1-one

(2S)-1-[4-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropan-1-one (PubChem CID 95852072) has the molecular formula C25H38N4O2 and a molecular weight of 426.61 g/mol. Its IUPAC name is (2S)-1-[4-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropan-1-one
PubChem CID95852072
Molecular FormulaC25H38N4O2
Molecular Weight426.61 g/mol
Exact Mass426.30
IUPAC Name(2S)-1-[4-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropan-1-one
SMILESCc1cc(C)n(C[C@H](C)C(=O)N2CCC(c3onc4c3C[C@@H](C(C)(C)C)CC4)CC2)n1
InChIInChI=1S/C25H38N4O2/c1-16(15-29-18(3)13-17(2)26-29)24(30)28-11-9-19(10-12-28)23-21-14-20(25(4,5)6)7-8-22(21)27-31-23/h13,16,19-20H,7-12,14-15H2,1-6H3/t16-,20-/m0/s1
InChIKeyXAOGLSNNONOGPS-JXFKEZNVSA-N
XLogP4.68
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[4-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropan-1-one?
The IUPAC name of (2S)-1-[4-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropan-1-one (CID 95852072) is (2S)-1-[4-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropan-1-one.
What is the SMILES notation for (2S)-1-[4-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropan-1-one?
The canonical SMILES for (2S)-1-[4-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropan-1-one is Cc1cc(C)n(C[C@H](C)C(=O)N2CCC(c3onc4c3C[C@@H](C(C)(C)C)CC4)CC2)n1.
What is the InChIKey of (2S)-1-[4-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropan-1-one?
The InChIKey is XAOGLSNNONOGPS-JXFKEZNVSA-N. The full InChI is InChI=1S/C25H38N4O2/c1-16(15-29-18(3)13-17(2)26-29)24(30)28-11-9-19(10-12-28)23-21-14-20(25(4,5)6)7-8-22(21)27-31-23/h13,16,19-20H,7-12,14-15H2,1-6H3/t16-,20-/m0/s1.
What are the key properties of (2S)-1-[4-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropan-1-one?
(2S)-1-[4-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropan-1-one has a molecular weight of 426.61 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropan-1-one is sourced from PubChem (CID 95852072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).