(2S)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-1-piperidin-1-ylpropan-1-one

C27H31N3O3 — CID 93061123

IUPAC(2S)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-1-piperidin-1-ylpropan-1-one
SMILESC[C@H](C(=O)N1CCCCC1)C1CCN(C(=O)c2ccc3oc(-c4ccccc4)nc3c2)CC1
InChIInChI=1S/C27H31N3O3/c1-19(26(31)29-14-6-3-7-15-29)20-12-16-30(17-13-20)27(32)22-10-11-24-23(18-22)28-25(33-24)21-8-4-2-5-9-21/h2,4-5,8-11,18-20H,3,6-7,12-17H2,1H3/t19-/m0/s1
InChIKeyAUSDZGFGPMQYSL-IBGZPJMESA-N
MW445.56 g/mol
LogP5.00
Rot. Bonds4

About (2S)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-1-piperidin-1-ylpropan-1-one

(2S)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-1-piperidin-1-ylpropan-1-one (PubChem CID 93061123) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is (2S)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-1-piperidin-1-ylpropan-1-one
PubChem CID93061123
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name(2S)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-1-piperidin-1-ylpropan-1-one
SMILESC[C@H](C(=O)N1CCCCC1)C1CCN(C(=O)c2ccc3oc(-c4ccccc4)nc3c2)CC1
InChIInChI=1S/C27H31N3O3/c1-19(26(31)29-14-6-3-7-15-29)20-12-16-30(17-13-20)27(32)22-10-11-24-23(18-22)28-25(33-24)21-8-4-2-5-9-21/h2,4-5,8-11,18-20H,3,6-7,12-17H2,1H3/t19-/m0/s1
InChIKeyAUSDZGFGPMQYSL-IBGZPJMESA-N
XLogP5.00
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-1-piperidin-1-ylpropan-1-one with MolForge

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Related Compounds

1-(azepan-1-yl)-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propan-1-one
CID 46378853
2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 46378855
(2S)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-N-propylpropanamide
CID 95083620
(2R)-N-(2-chlorophenyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]propanamide
CID 95083556
N-[(4-ethylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]propanamide
CID 53103442
2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 53103375
(2S)-N-(3-ethoxypropyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]propanamide
CID 95083674
(2R)-N-(3-chlorophenyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]propanamide
CID 95083560
N-cycloheptyl-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide
CID 53103487
(2S)-N-cyclopentyl-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide
CID 95083824
N-[2-(azepan-1-yl)ethyl]-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide
CID 53103512
N-cycloheptyl-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide
CID 53103368

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-1-piperidin-1-ylpropan-1-one?
The IUPAC name of (2S)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-1-piperidin-1-ylpropan-1-one (CID 93061123) is (2S)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for (2S)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for (2S)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-1-piperidin-1-ylpropan-1-one is C[C@H](C(=O)N1CCCCC1)C1CCN(C(=O)c2ccc3oc(-c4ccccc4)nc3c2)CC1.
What is the InChIKey of (2S)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-1-piperidin-1-ylpropan-1-one?
The InChIKey is AUSDZGFGPMQYSL-IBGZPJMESA-N. The full InChI is InChI=1S/C27H31N3O3/c1-19(26(31)29-14-6-3-7-15-29)20-12-16-30(17-13-20)27(32)22-10-11-24-23(18-22)28-25(33-24)21-8-4-2-5-9-21/h2,4-5,8-11,18-20H,3,6-7,12-17H2,1H3/t19-/m0/s1.
What are the key properties of (2S)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-1-piperidin-1-ylpropan-1-one?
(2S)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-1-piperidin-1-ylpropan-1-one has a molecular weight of 445.56 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 93061123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).