1-{3-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-yl]-propyl}-3-(3-oxazol-5-yl-phenyl)-urea

C25H29FN4O2 — CID 44290029

IUPAC1-[3-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(1,3-oxazol-5-yl)phenyl]urea
SMILESC1C[C@H](CN(C1)CCCNC(=O)NC2=CC=CC(=C2)C3=CN=CO3)CC4=CC=C(C=C4)F
InChIInChI=1S/C25H29FN4O2/c26-22-9-7-19(8-10-22)14-20-4-2-12-30(17-20)13-3-11-28-25(31)29-23-6-1-5-21(15-23)24-16-27-18-32-24/h1,5-10,15-16,18,20H,2-4,11-14,17H2,(H2,28,29,31)/t20-/m0/s1
InChIKeyJAMKOULMVDGACB-FQEVSTJZSA-N
MW436.50 g/mol
LogP4.20
Rot. Bonds8

About 1-{3-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-yl]-propyl}-3-(3-oxazol-5-yl-phenyl)-urea

1-{3-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-yl]-propyl}-3-(3-oxazol-5-yl-phenyl)-urea (PubChem CID 44290029) has the molecular formula C25H29FN4O2 and a molecular weight of 436.50 g/mol. Its IUPAC name is 1-[3-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(1,3-oxazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-{3-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-yl]-propyl}-3-(3-oxazol-5-yl-phenyl)-urea
PubChem CID44290029
Molecular FormulaC25H29FN4O2
Molecular Weight436.50 g/mol
Exact Mass436.23
IUPAC Name1-[3-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(1,3-oxazol-5-yl)phenyl]urea
SMILESC1C[C@H](CN(C1)CCCNC(=O)NC2=CC=CC(=C2)C3=CN=CO3)CC4=CC=C(C=C4)F
InChIInChI=1S/C25H29FN4O2/c26-22-9-7-19(8-10-22)14-20-4-2-12-30(17-20)13-3-11-28-25(31)29-23-6-1-5-21(15-23)24-16-27-18-32-24/h1,5-10,15-16,18,20H,2-4,11-14,17H2,(H2,28,29,31)/t20-/m0/s1
InChIKeyJAMKOULMVDGACB-FQEVSTJZSA-N
XLogP4.20
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity572

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 54.20
H-Bond Donors ≤ 52
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 1-{3-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-yl]-propyl}-3-(3-oxazol-5-yl-phenyl)-urea?
The IUPAC name of 1-{3-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-yl]-propyl}-3-(3-oxazol-5-yl-phenyl)-urea (CID 44290029) is 1-[3-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(1,3-oxazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-{3-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-yl]-propyl}-3-(3-oxazol-5-yl-phenyl)-urea?
The canonical SMILES for 1-{3-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-yl]-propyl}-3-(3-oxazol-5-yl-phenyl)-urea is C1C[C@H](CN(C1)CCCNC(=O)NC2=CC=CC(=C2)C3=CN=CO3)CC4=CC=C(C=C4)F.
What is the InChIKey of 1-{3-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-yl]-propyl}-3-(3-oxazol-5-yl-phenyl)-urea?
The InChIKey is JAMKOULMVDGACB-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H29FN4O2/c26-22-9-7-19(8-10-22)14-20-4-2-12-30(17-20)13-3-11-28-25(31)29-23-6-1-5-21(15-23)24-16-27-18-32-24/h1,5-10,15-16,18,20H,2-4,11-14,17H2,(H2,28,29,31)/t20-/m0/s1.
What are the key properties of 1-{3-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-yl]-propyl}-3-(3-oxazol-5-yl-phenyl)-urea?
1-{3-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-yl]-propyl}-3-(3-oxazol-5-yl-phenyl)-urea has a molecular weight of 436.50 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-{3-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-yl]-propyl}-3-(3-oxazol-5-yl-phenyl)-urea is sourced from PubChem (CID 44290029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).