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

C25H29N3O3 — CID 95083620

IUPAC(2S)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](C)C1CCN(C(=O)c2ccc3oc(-c4ccccc4)nc3c2)CC1
InChIInChI=1S/C25H29N3O3/c1-3-13-26-23(29)17(2)18-11-14-28(15-12-18)25(30)20-9-10-22-21(16-20)27-24(31-22)19-7-5-4-6-8-19/h4-10,16-18H,3,11-15H2,1-2H3,(H,26,29)/t17-/m0/s1
InChIKeyNODSUPGYTJNETB-KRWDZBQOSA-N
MW419.53 g/mol
LogP4.51
Rot. Bonds6

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

(2S)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-N-propylpropanamide (PubChem CID 95083620) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is (2S)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-N-propylpropanamide
PubChem CID95083620
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name(2S)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](C)C1CCN(C(=O)c2ccc3oc(-c4ccccc4)nc3c2)CC1
InChIInChI=1S/C25H29N3O3/c1-3-13-26-23(29)17(2)18-11-14-28(15-12-18)25(30)20-9-10-22-21(16-20)27-24(31-22)19-7-5-4-6-8-19/h4-10,16-18H,3,11-15H2,1-2H3,(H,26,29)/t17-/m0/s1
InChIKeyNODSUPGYTJNETB-KRWDZBQOSA-N
XLogP4.51
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-N-propylpropanamide?
The IUPAC name of (2S)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-N-propylpropanamide (CID 95083620) is (2S)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-N-propylpropanamide.
What is the SMILES notation for (2S)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-N-propylpropanamide?
The canonical SMILES for (2S)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-N-propylpropanamide is CCCNC(=O)[C@@H](C)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]-N-propylpropanamide?
The InChIKey is NODSUPGYTJNETB-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-3-13-26-23(29)17(2)18-11-14-28(15-12-18)25(30)20-9-10-22-21(16-20)27-24(31-22)19-7-5-4-6-8-19/h4-10,16-18H,3,11-15H2,1-2H3,(H,26,29)/t17-/m0/s1.
What are the key properties of (2S)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-N-propylpropanamide?
(2S)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-N-propylpropanamide has a molecular weight of 419.53 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 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]-N-propylpropanamide is sourced from PubChem (CID 95083620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).