(4S)-4-[2-[4-[(5-methylsulfonylpyrimidin-2-yl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine

C16H19N5O3S — CID 67502321

IUPAC(4S)-4-[2-[4-[(5-methylsulfonylpyrimidin-2-yl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESCS(=O)(=O)c1cnc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)nc1
InChIInChI=1S/C16H19N5O3S/c1-25(22,23)14-8-18-16(19-9-14)21-12-5-2-11(3-6-12)4-7-13-10-24-15(17)20-13/h2-3,5-6,8-9,13H,4,7,10H2,1H3,(H2,17,20)(H,18,19,21)/t13-/m0/s1
InChIKeyKUSFKKYRZHSSGL-ZDUSSCGKSA-N
MW361.43 g/mol
LogP1.27
Rot. Bonds6

About (4S)-4-[2-[4-[(5-methylsulfonylpyrimidin-2-yl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine

(4S)-4-[2-[4-[(5-methylsulfonylpyrimidin-2-yl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 67502321) has the molecular formula C16H19N5O3S and a molecular weight of 361.43 g/mol. Its IUPAC name is (4S)-4-[2-[4-[(5-methylsulfonylpyrimidin-2-yl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-[2-[4-[(5-methylsulfonylpyrimidin-2-yl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID67502321
Molecular FormulaC16H19N5O3S
Molecular Weight361.43 g/mol
Exact Mass361.12
IUPAC Name(4S)-4-[2-[4-[(5-methylsulfonylpyrimidin-2-yl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESCS(=O)(=O)c1cnc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)nc1
InChIInChI=1S/C16H19N5O3S/c1-25(22,23)14-8-18-16(19-9-14)21-12-5-2-11(3-6-12)4-7-13-10-24-15(17)20-13/h2-3,5-6,8-9,13H,4,7,10H2,1H3,(H2,17,20)(H,18,19,21)/t13-/m0/s1
InChIKeyKUSFKKYRZHSSGL-ZDUSSCGKSA-N
XLogP1.27
TPSA119.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-[4-[(5-methylsulfonylpyrimidin-2-yl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-[2-[4-[(5-methylsulfonylpyrimidin-2-yl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine (CID 67502321) is (4S)-4-[2-[4-[(5-methylsulfonylpyrimidin-2-yl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-[2-[4-[(5-methylsulfonylpyrimidin-2-yl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-[2-[4-[(5-methylsulfonylpyrimidin-2-yl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine is CS(=O)(=O)c1cnc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)nc1.
What is the InChIKey of (4S)-4-[2-[4-[(5-methylsulfonylpyrimidin-2-yl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is KUSFKKYRZHSSGL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19N5O3S/c1-25(22,23)14-8-18-16(19-9-14)21-12-5-2-11(3-6-12)4-7-13-10-24-15(17)20-13/h2-3,5-6,8-9,13H,4,7,10H2,1H3,(H2,17,20)(H,18,19,21)/t13-/m0/s1.
What are the key properties of (4S)-4-[2-[4-[(5-methylsulfonylpyrimidin-2-yl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
(4S)-4-[2-[4-[(5-methylsulfonylpyrimidin-2-yl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 361.43 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-[4-[(5-methylsulfonylpyrimidin-2-yl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 67502321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).