(4S)-4-[3-(3-chlorophenyl)phenyl]-4-cyclohexa-2,4-dien-1-yl-5H-1,3-oxazol-2-amine

C21H19ClN2O — CID 70989732

IUPAC(4S)-4-[3-(3-chlorophenyl)phenyl]-4-cyclohexa-2,4-dien-1-yl-5H-1,3-oxazol-2-amine
SMILESNC1=N[C@](c2cccc(-c3cccc(Cl)c3)c2)(C2C=CC=CC2)CO1
InChIInChI=1S/C21H19ClN2O/c22-19-11-5-7-16(13-19)15-6-4-10-18(12-15)21(14-25-20(23)24-21)17-8-2-1-3-9-17/h1-8,10-13,17H,9,14H2,(H2,23,24)/t17?,21-/m0/s1
InChIKeyIOBODKXYVHQCLC-LFABVHOISA-N
MW350.85 g/mol
LogP4.68
Rot. Bonds3

About (4S)-4-[3-(3-chlorophenyl)phenyl]-4-cyclohexa-2,4-dien-1-yl-5H-1,3-oxazol-2-amine

(4S)-4-[3-(3-chlorophenyl)phenyl]-4-cyclohexa-2,4-dien-1-yl-5H-1,3-oxazol-2-amine (PubChem CID 70989732) has the molecular formula C21H19ClN2O and a molecular weight of 350.85 g/mol. Its IUPAC name is (4S)-4-[3-(3-chlorophenyl)phenyl]-4-cyclohexa-2,4-dien-1-yl-5H-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-[3-(3-chlorophenyl)phenyl]-4-cyclohexa-2,4-dien-1-yl-5H-1,3-oxazol-2-amine
PubChem CID70989732
Molecular FormulaC21H19ClN2O
Molecular Weight350.85 g/mol
Exact Mass350.12
IUPAC Name(4S)-4-[3-(3-chlorophenyl)phenyl]-4-cyclohexa-2,4-dien-1-yl-5H-1,3-oxazol-2-amine
SMILESNC1=N[C@](c2cccc(-c3cccc(Cl)c3)c2)(C2C=CC=CC2)CO1
InChIInChI=1S/C21H19ClN2O/c22-19-11-5-7-16(13-19)15-6-4-10-18(12-15)21(14-25-20(23)24-21)17-8-2-1-3-9-17/h1-8,10-13,17H,9,14H2,(H2,23,24)/t17?,21-/m0/s1
InChIKeyIOBODKXYVHQCLC-LFABVHOISA-N
XLogP4.68
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S)-4-[3-(3-chlorophenyl)phenyl]-4-cyclohexa-2,4-dien-1-yl-5H-1,3-oxazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-4-[3-(3-chlorophenyl)phenyl]-4-(3-methylphenyl)-5H-1,3-oxazol-2-amine
CID 67347783
4-[3-(3-chlorophenyl)phenyl]-4-(4-ethoxy-3-methylphenyl)-5H-1,3-oxazol-2-amine;methanol
CID 143850366
1-[3-(3-chlorophenyl)phenyl]cyclopropan-1-amine;hydrochloride
CID 167713457
4-[3-(3-chlorophenyl)phenyl]-4-(4-ethoxy-3-methylphenyl)-5H-1,3-oxazol-2-amine;4-(4-methoxy-3-methylphenyl)-4-[3-(3-methoxyphenyl)phenyl]-5H-1,3-oxazol-2-amine
CID 161115031
4-methyl-4-(3-pyridin-3-ylphenyl)-5H-1,3-oxazol-2-amine
CID 70126180
2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(oxan-4-yl)imidazol-4-one
CID 59387465
2-amino-5-[3-(3-chlorophenyl)phenyl]-3-cyclopentyl-5-cyclopropylimidazol-4-one
CID 59388528
5-(3-chlorophenyl)-1,2-oxazol-4-amine
CID 82400734
(4S)-4-(2,5-dichlorophenyl)-4-methyl-5H-1,3-oxazol-2-amine
CID 68711373
3-(3-chlorophenyl)aniline;hydrochloride
CID 2757424
(2S,4aS,9R,9aR)-2'-amino-7-(5-chloro-3-pyridinyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-ol
CID 67950123
3-chloro-5-(3-chlorophenyl)pyridin-2-amine
CID 168665662

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-(3-chlorophenyl)phenyl]-4-cyclohexa-2,4-dien-1-yl-5H-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-[3-(3-chlorophenyl)phenyl]-4-cyclohexa-2,4-dien-1-yl-5H-1,3-oxazol-2-amine (CID 70989732) is (4S)-4-[3-(3-chlorophenyl)phenyl]-4-cyclohexa-2,4-dien-1-yl-5H-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-[3-(3-chlorophenyl)phenyl]-4-cyclohexa-2,4-dien-1-yl-5H-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-[3-(3-chlorophenyl)phenyl]-4-cyclohexa-2,4-dien-1-yl-5H-1,3-oxazol-2-amine is NC1=N[C@](c2cccc(-c3cccc(Cl)c3)c2)(C2C=CC=CC2)CO1.
What is the InChIKey of (4S)-4-[3-(3-chlorophenyl)phenyl]-4-cyclohexa-2,4-dien-1-yl-5H-1,3-oxazol-2-amine?
The InChIKey is IOBODKXYVHQCLC-LFABVHOISA-N. The full InChI is InChI=1S/C21H19ClN2O/c22-19-11-5-7-16(13-19)15-6-4-10-18(12-15)21(14-25-20(23)24-21)17-8-2-1-3-9-17/h1-8,10-13,17H,9,14H2,(H2,23,24)/t17?,21-/m0/s1.
What are the key properties of (4S)-4-[3-(3-chlorophenyl)phenyl]-4-cyclohexa-2,4-dien-1-yl-5H-1,3-oxazol-2-amine?
(4S)-4-[3-(3-chlorophenyl)phenyl]-4-cyclohexa-2,4-dien-1-yl-5H-1,3-oxazol-2-amine has a molecular weight of 350.85 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-(3-chlorophenyl)phenyl]-4-cyclohexa-2,4-dien-1-yl-5H-1,3-oxazol-2-amine is sourced from PubChem (CID 70989732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).