(4S)-4-[2-[4-[(6-chloro-2-pyridinyl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine

C16H17ClN4O — CID 56967601

IUPAC(4S)-4-[2-[4-[(6-chloro-2-pyridinyl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=N[C@@H](CCc2ccc(Nc3cccc(Cl)n3)cc2)CO1
InChIInChI=1S/C16H17ClN4O/c17-14-2-1-3-15(21-14)19-12-7-4-11(5-8-12)6-9-13-10-22-16(18)20-13/h1-5,7-8,13H,6,9-10H2,(H2,18,20)(H,19,21)/t13-/m0/s1
InChIKeyKRRRIAKETVNBNS-ZDUSSCGKSA-N
MW316.79 g/mol
LogP3.12
Rot. Bonds5

About (4S)-4-[2-[4-[(6-chloro-2-pyridinyl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine

(4S)-4-[2-[4-[(6-chloro-2-pyridinyl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 56967601) has the molecular formula C16H17ClN4O and a molecular weight of 316.79 g/mol. Its IUPAC name is (4S)-4-[2-[4-[(6-chloro-2-pyridinyl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-[2-[4-[(6-chloro-2-pyridinyl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID56967601
Molecular FormulaC16H17ClN4O
Molecular Weight316.79 g/mol
Exact Mass316.11
IUPAC Name(4S)-4-[2-[4-[(6-chloro-2-pyridinyl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=N[C@@H](CCc2ccc(Nc3cccc(Cl)n3)cc2)CO1
InChIInChI=1S/C16H17ClN4O/c17-14-2-1-3-15(21-14)19-12-7-4-11(5-8-12)6-9-13-10-22-16(18)20-13/h1-5,7-8,13H,6,9-10H2,(H2,18,20)(H,19,21)/t13-/m0/s1
InChIKeyKRRRIAKETVNBNS-ZDUSSCGKSA-N
XLogP3.12
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-[4-[(6-chloro-2-pyridinyl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-[2-[4-[(6-chloro-2-pyridinyl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine (CID 56967601) is (4S)-4-[2-[4-[(6-chloro-2-pyridinyl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-[2-[4-[(6-chloro-2-pyridinyl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-[2-[4-[(6-chloro-2-pyridinyl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine is NC1=N[C@@H](CCc2ccc(Nc3cccc(Cl)n3)cc2)CO1.
What is the InChIKey of (4S)-4-[2-[4-[(6-chloro-2-pyridinyl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is KRRRIAKETVNBNS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17ClN4O/c17-14-2-1-3-15(21-14)19-12-7-4-11(5-8-12)6-9-13-10-22-16(18)20-13/h1-5,7-8,13H,6,9-10H2,(H2,18,20)(H,19,21)/t13-/m0/s1.
What are the key properties of (4S)-4-[2-[4-[(6-chloro-2-pyridinyl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
(4S)-4-[2-[4-[(6-chloro-2-pyridinyl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 316.79 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-[4-[(6-chloro-2-pyridinyl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 56967601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).