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

C27H33N3O4 — CID 95083674

IUPAC(2S)-N-(3-ethoxypropyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]propanamide
SMILESCCOCCCNC(=O)[C@@H](C)C1CCN(C(=O)c2ccc3oc(-c4ccccc4)nc3c2)CC1
InChIInChI=1S/C27H33N3O4/c1-3-33-17-7-14-28-25(31)19(2)20-12-15-30(16-13-20)27(32)22-10-11-24-23(18-22)29-26(34-24)21-8-5-4-6-9-21/h4-6,8-11,18-20H,3,7,12-17H2,1-2H3,(H,28,31)/t19-/m0/s1
InChIKeyZONDMYBVVTUDMU-IBGZPJMESA-N
MW463.58 g/mol
LogP4.53
Rot. Bonds9

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

(2S)-N-(3-ethoxypropyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]propanamide (PubChem CID 95083674) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is (2S)-N-(3-ethoxypropyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(3-ethoxypropyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]propanamide
PubChem CID95083674
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Name(2S)-N-(3-ethoxypropyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]propanamide
SMILESCCOCCCNC(=O)[C@@H](C)C1CCN(C(=O)c2ccc3oc(-c4ccccc4)nc3c2)CC1
InChIInChI=1S/C27H33N3O4/c1-3-33-17-7-14-28-25(31)19(2)20-12-15-30(16-13-20)27(32)22-10-11-24-23(18-22)29-26(34-24)21-8-5-4-6-9-21/h4-6,8-11,18-20H,3,7,12-17H2,1-2H3,(H,28,31)/t19-/m0/s1
InChIKeyZONDMYBVVTUDMU-IBGZPJMESA-N
XLogP4.53
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-ethoxypropyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]propanamide?
The IUPAC name of (2S)-N-(3-ethoxypropyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]propanamide (CID 95083674) is (2S)-N-(3-ethoxypropyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]propanamide.
What is the SMILES notation for (2S)-N-(3-ethoxypropyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]propanamide?
The canonical SMILES for (2S)-N-(3-ethoxypropyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]propanamide is CCOCCCNC(=O)[C@@H](C)C1CCN(C(=O)c2ccc3oc(-c4ccccc4)nc3c2)CC1.
What is the InChIKey of (2S)-N-(3-ethoxypropyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]propanamide?
The InChIKey is ZONDMYBVVTUDMU-IBGZPJMESA-N. The full InChI is InChI=1S/C27H33N3O4/c1-3-33-17-7-14-28-25(31)19(2)20-12-15-30(16-13-20)27(32)22-10-11-24-23(18-22)29-26(34-24)21-8-5-4-6-9-21/h4-6,8-11,18-20H,3,7,12-17H2,1-2H3,(H,28,31)/t19-/m0/s1.
What are the key properties of (2S)-N-(3-ethoxypropyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]propanamide?
(2S)-N-(3-ethoxypropyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]propanamide has a molecular weight of 463.58 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-ethoxypropyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]propanamide is sourced from PubChem (CID 95083674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).