N-[(5S)-5-amino-6-(3-fluoroazetidin-1-yl)-6-oxohexyl]-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide

C20H25FN4O3 — CID 11603464

IUPACN-[(5S)-5-amino-6-(3-fluoroazetidin-1-yl)-6-oxohexyl]-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide
SMILESCc1oc(-c2ccccc2)nc1C(=O)NCCCC[C@H](N)C(=O)N1CC(F)C1
InChIInChI=1S/C20H25FN4O3/c1-13-17(24-19(28-13)14-7-3-2-4-8-14)18(26)23-10-6-5-9-16(22)20(27)25-11-15(21)12-25/h2-4,7-8,15-16H,5-6,9-12,22H2,1H3,(H,23,26)/t16-/m0/s1
InChIKeyAKKSHSBIBUDQIU-INIZCTEOSA-N
MW388.44 g/mol
LogP2.06
Rot. Bonds8

About N-[(5S)-5-amino-6-(3-fluoroazetidin-1-yl)-6-oxohexyl]-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide

N-[(5S)-5-amino-6-(3-fluoroazetidin-1-yl)-6-oxohexyl]-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide (PubChem CID 11603464) has the molecular formula C20H25FN4O3 and a molecular weight of 388.44 g/mol. Its IUPAC name is N-[(5S)-5-amino-6-(3-fluoroazetidin-1-yl)-6-oxohexyl]-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(5S)-5-amino-6-(3-fluoroazetidin-1-yl)-6-oxohexyl]-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide
PubChem CID11603464
Molecular FormulaC20H25FN4O3
Molecular Weight388.44 g/mol
Exact Mass388.19
IUPAC NameN-[(5S)-5-amino-6-(3-fluoroazetidin-1-yl)-6-oxohexyl]-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide
SMILESCc1oc(-c2ccccc2)nc1C(=O)NCCCC[C@H](N)C(=O)N1CC(F)C1
InChIInChI=1S/C20H25FN4O3/c1-13-17(24-19(28-13)14-7-3-2-4-8-14)18(26)23-10-6-5-9-16(22)20(27)25-11-15(21)12-25/h2-4,7-8,15-16H,5-6,9-12,22H2,1H3,(H,23,26)/t16-/m0/s1
InChIKeyAKKSHSBIBUDQIU-INIZCTEOSA-N
XLogP2.06
TPSA101.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 52.06
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 N-[(5S)-5-amino-6-(3-fluoroazetidin-1-yl)-6-oxohexyl]-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[(5S)-5-amino-6-(3-fluoroazetidin-1-yl)-6-oxohexyl]-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide (CID 11603464) is N-[(5S)-5-amino-6-(3-fluoroazetidin-1-yl)-6-oxohexyl]-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[(5S)-5-amino-6-(3-fluoroazetidin-1-yl)-6-oxohexyl]-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[(5S)-5-amino-6-(3-fluoroazetidin-1-yl)-6-oxohexyl]-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide is Cc1oc(-c2ccccc2)nc1C(=O)NCCCC[C@H](N)C(=O)N1CC(F)C1.
What is the InChIKey of N-[(5S)-5-amino-6-(3-fluoroazetidin-1-yl)-6-oxohexyl]-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide?
The InChIKey is AKKSHSBIBUDQIU-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25FN4O3/c1-13-17(24-19(28-13)14-7-3-2-4-8-14)18(26)23-10-6-5-9-16(22)20(27)25-11-15(21)12-25/h2-4,7-8,15-16H,5-6,9-12,22H2,1H3,(H,23,26)/t16-/m0/s1.
What are the key properties of N-[(5S)-5-amino-6-(3-fluoroazetidin-1-yl)-6-oxohexyl]-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide?
N-[(5S)-5-amino-6-(3-fluoroazetidin-1-yl)-6-oxohexyl]-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide has a molecular weight of 388.44 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-5-amino-6-(3-fluoroazetidin-1-yl)-6-oxohexyl]-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 11603464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).