3-[3-chloro-5-[5-[[(1S)-1-phenylethyl]amino]-[1,2]oxazolo[5,4-c]pyridin-3-yl]phenyl]propanamide

C23H21ClN4O2 — CID 24971423

IUPAC3-[3-chloro-5-[5-[[(1S)-1-phenylethyl]amino]-[1,2]oxazolo[5,4-c]pyridin-3-yl]phenyl]propanamide
SMILESC[C@H](Nc1cc2c(-c3cc(Cl)cc(CCC(N)=O)c3)noc2cn1)c1ccccc1
InChIInChI=1S/C23H21ClN4O2/c1-14(16-5-3-2-4-6-16)27-22-12-19-20(13-26-22)30-28-23(19)17-9-15(7-8-21(25)29)10-18(24)11-17/h2-6,9-14H,7-8H2,1H3,(H2,25,29)(H,26,27)/t14-/m0/s1
InChIKeyKVJXBCZPOFTDAU-AWEZNQCLSA-N
MW420.90 g/mol
LogP5.13
Rot. Bonds7

About 3-[3-chloro-5-[5-[[(1S)-1-phenylethyl]amino]-[1,2]oxazolo[5,4-c]pyridin-3-yl]phenyl]propanamide

3-[3-chloro-5-[5-[[(1S)-1-phenylethyl]amino]-[1,2]oxazolo[5,4-c]pyridin-3-yl]phenyl]propanamide (PubChem CID 24971423) has the molecular formula C23H21ClN4O2 and a molecular weight of 420.90 g/mol. Its IUPAC name is 3-[3-chloro-5-[5-[[(1S)-1-phenylethyl]amino]-[1,2]oxazolo[5,4-c]pyridin-3-yl]phenyl]propanamide.

Molecular Properties

Compound Name3-[3-chloro-5-[5-[[(1S)-1-phenylethyl]amino]-[1,2]oxazolo[5,4-c]pyridin-3-yl]phenyl]propanamide
PubChem CID24971423
Molecular FormulaC23H21ClN4O2
Molecular Weight420.90 g/mol
Exact Mass420.14
IUPAC Name3-[3-chloro-5-[5-[[(1S)-1-phenylethyl]amino]-[1,2]oxazolo[5,4-c]pyridin-3-yl]phenyl]propanamide
SMILESC[C@H](Nc1cc2c(-c3cc(Cl)cc(CCC(N)=O)c3)noc2cn1)c1ccccc1
InChIInChI=1S/C23H21ClN4O2/c1-14(16-5-3-2-4-6-16)27-22-12-19-20(13-26-22)30-28-23(19)17-9-15(7-8-21(25)29)10-18(24)11-17/h2-6,9-14H,7-8H2,1H3,(H2,25,29)(H,26,27)/t14-/m0/s1
InChIKeyKVJXBCZPOFTDAU-AWEZNQCLSA-N
XLogP5.13
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.90
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-[5-[[(1S)-1-phenylethyl]amino]-[1,2]oxazolo[5,4-c]pyridin-3-yl]phenyl]propanamide?
The IUPAC name of 3-[3-chloro-5-[5-[[(1S)-1-phenylethyl]amino]-[1,2]oxazolo[5,4-c]pyridin-3-yl]phenyl]propanamide (CID 24971423) is 3-[3-chloro-5-[5-[[(1S)-1-phenylethyl]amino]-[1,2]oxazolo[5,4-c]pyridin-3-yl]phenyl]propanamide.
What is the SMILES notation for 3-[3-chloro-5-[5-[[(1S)-1-phenylethyl]amino]-[1,2]oxazolo[5,4-c]pyridin-3-yl]phenyl]propanamide?
The canonical SMILES for 3-[3-chloro-5-[5-[[(1S)-1-phenylethyl]amino]-[1,2]oxazolo[5,4-c]pyridin-3-yl]phenyl]propanamide is C[C@H](Nc1cc2c(-c3cc(Cl)cc(CCC(N)=O)c3)noc2cn1)c1ccccc1.
What is the InChIKey of 3-[3-chloro-5-[5-[[(1S)-1-phenylethyl]amino]-[1,2]oxazolo[5,4-c]pyridin-3-yl]phenyl]propanamide?
The InChIKey is KVJXBCZPOFTDAU-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H21ClN4O2/c1-14(16-5-3-2-4-6-16)27-22-12-19-20(13-26-22)30-28-23(19)17-9-15(7-8-21(25)29)10-18(24)11-17/h2-6,9-14H,7-8H2,1H3,(H2,25,29)(H,26,27)/t14-/m0/s1.
What are the key properties of 3-[3-chloro-5-[5-[[(1S)-1-phenylethyl]amino]-[1,2]oxazolo[5,4-c]pyridin-3-yl]phenyl]propanamide?
3-[3-chloro-5-[5-[[(1S)-1-phenylethyl]amino]-[1,2]oxazolo[5,4-c]pyridin-3-yl]phenyl]propanamide has a molecular weight of 420.90 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-[5-[[(1S)-1-phenylethyl]amino]-[1,2]oxazolo[5,4-c]pyridin-3-yl]phenyl]propanamide is sourced from PubChem (CID 24971423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).