(4S)-4-(3-phenylpropyl)-2-[1-[(4S)-4-(3-phenylpropyl)-4,5-dihydro-1,3-oxazol-2-yl]-3-piperidin-1-ylpropyl]-4,5-dihydro-1,3-oxazole

C32H43N3O2 — CID 141073403

IUPAC(4S)-4-(3-phenylpropyl)-2-[1-[(4S)-4-(3-phenylpropyl)-4,5-dihydro-1,3-oxazol-2-yl]-3-piperidin-1-ylpropyl]-4,5-dihydro-1,3-oxazole
SMILESc1ccc(CCC[C@H]2COC(C(CCN3CCCCC3)C3=N[C@@H](CCCc4ccccc4)CO3)=N2)cc1
InChIInChI=1S/C32H43N3O2/c1-4-12-26(13-5-1)16-10-18-28-24-36-31(33-28)30(20-23-35-21-8-3-9-22-35)32-34-29(25-37-32)19-11-17-27-14-6-2-7-15-27/h1-2,4-7,12-15,28-30H,3,8-11,16-25H2/t28-,29-/m0/s1
InChIKeyHBQIHKKMWSLITP-VMPREFPWSA-N
MW501.72 g/mol
LogP6.12
Rot. Bonds13

About (4S)-4-(3-phenylpropyl)-2-[1-[(4S)-4-(3-phenylpropyl)-4,5-dihydro-1,3-oxazol-2-yl]-3-piperidin-1-ylpropyl]-4,5-dihydro-1,3-oxazole

(4S)-4-(3-phenylpropyl)-2-[1-[(4S)-4-(3-phenylpropyl)-4,5-dihydro-1,3-oxazol-2-yl]-3-piperidin-1-ylpropyl]-4,5-dihydro-1,3-oxazole (PubChem CID 141073403) has the molecular formula C32H43N3O2 and a molecular weight of 501.72 g/mol. Its IUPAC name is (4S)-4-(3-phenylpropyl)-2-[1-[(4S)-4-(3-phenylpropyl)-4,5-dihydro-1,3-oxazol-2-yl]-3-piperidin-1-ylpropyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-4-(3-phenylpropyl)-2-[1-[(4S)-4-(3-phenylpropyl)-4,5-dihydro-1,3-oxazol-2-yl]-3-piperidin-1-ylpropyl]-4,5-dihydro-1,3-oxazole
PubChem CID141073403
Molecular FormulaC32H43N3O2
Molecular Weight501.72 g/mol
Exact Mass501.34
IUPAC Name(4S)-4-(3-phenylpropyl)-2-[1-[(4S)-4-(3-phenylpropyl)-4,5-dihydro-1,3-oxazol-2-yl]-3-piperidin-1-ylpropyl]-4,5-dihydro-1,3-oxazole
SMILESc1ccc(CCC[C@H]2COC(C(CCN3CCCCC3)C3=N[C@@H](CCCc4ccccc4)CO3)=N2)cc1
InChIInChI=1S/C32H43N3O2/c1-4-12-26(13-5-1)16-10-18-28-24-36-31(33-28)30(20-23-35-21-8-3-9-22-35)32-34-29(25-37-32)19-11-17-27-14-6-2-7-15-27/h1-2,4-7,12-15,28-30H,3,8-11,16-25H2/t28-,29-/m0/s1
InChIKeyHBQIHKKMWSLITP-VMPREFPWSA-N
XLogP6.12
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.72
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S)-4-(3-phenylpropyl)-2-[1-[(4S)-4-(3-phenylpropyl)-4,5-dihydro-1,3-oxazol-2-yl]-3-piperidin-1-ylpropyl]-4,5-dihydro-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-phenylpropyl)-2-[1-[(4S)-4-(3-phenylpropyl)-4,5-dihydro-1,3-oxazol-2-yl]-3-piperidin-1-ylpropyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-4-(3-phenylpropyl)-2-[1-[(4S)-4-(3-phenylpropyl)-4,5-dihydro-1,3-oxazol-2-yl]-3-piperidin-1-ylpropyl]-4,5-dihydro-1,3-oxazole (CID 141073403) is (4S)-4-(3-phenylpropyl)-2-[1-[(4S)-4-(3-phenylpropyl)-4,5-dihydro-1,3-oxazol-2-yl]-3-piperidin-1-ylpropyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-4-(3-phenylpropyl)-2-[1-[(4S)-4-(3-phenylpropyl)-4,5-dihydro-1,3-oxazol-2-yl]-3-piperidin-1-ylpropyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-4-(3-phenylpropyl)-2-[1-[(4S)-4-(3-phenylpropyl)-4,5-dihydro-1,3-oxazol-2-yl]-3-piperidin-1-ylpropyl]-4,5-dihydro-1,3-oxazole is c1ccc(CCC[C@H]2COC(C(CCN3CCCCC3)C3=N[C@@H](CCCc4ccccc4)CO3)=N2)cc1.
What is the InChIKey of (4S)-4-(3-phenylpropyl)-2-[1-[(4S)-4-(3-phenylpropyl)-4,5-dihydro-1,3-oxazol-2-yl]-3-piperidin-1-ylpropyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is HBQIHKKMWSLITP-VMPREFPWSA-N. The full InChI is InChI=1S/C32H43N3O2/c1-4-12-26(13-5-1)16-10-18-28-24-36-31(33-28)30(20-23-35-21-8-3-9-22-35)32-34-29(25-37-32)19-11-17-27-14-6-2-7-15-27/h1-2,4-7,12-15,28-30H,3,8-11,16-25H2/t28-,29-/m0/s1.
What are the key properties of (4S)-4-(3-phenylpropyl)-2-[1-[(4S)-4-(3-phenylpropyl)-4,5-dihydro-1,3-oxazol-2-yl]-3-piperidin-1-ylpropyl]-4,5-dihydro-1,3-oxazole?
(4S)-4-(3-phenylpropyl)-2-[1-[(4S)-4-(3-phenylpropyl)-4,5-dihydro-1,3-oxazol-2-yl]-3-piperidin-1-ylpropyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 501.72 g/mol, XLogP of 6.12, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-phenylpropyl)-2-[1-[(4S)-4-(3-phenylpropyl)-4,5-dihydro-1,3-oxazol-2-yl]-3-piperidin-1-ylpropyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 141073403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).