(2S)-2-(2,3-dichlorophenoxy)-N-(2-pyridin-4-yl-1,3-benzoxazol-6-yl)propanamide

C21H15Cl2N3O3 — CID 71662779

IUPAC(2S)-2-(2,3-dichlorophenoxy)-N-(2-pyridin-4-yl-1,3-benzoxazol-6-yl)propanamide
SMILESC[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc2nc(-c3ccncc3)oc2c1
InChIInChI=1S/C21H15Cl2N3O3/c1-12(28-17-4-2-3-15(22)19(17)23)20(27)25-14-5-6-16-18(11-14)29-21(26-16)13-7-9-24-10-8-13/h2-12H,1H3,(H,25,27)/t12-/m0/s1
InChIKeyYUFRXADFMZVJFT-LBPRGKRZSA-N
MW428.28 g/mol
LogP5.60
Rot. Bonds5

About (2S)-2-(2,3-dichlorophenoxy)-N-(2-pyridin-4-yl-1,3-benzoxazol-6-yl)propanamide

(2S)-2-(2,3-dichlorophenoxy)-N-(2-pyridin-4-yl-1,3-benzoxazol-6-yl)propanamide (PubChem CID 71662779) has the molecular formula C21H15Cl2N3O3 and a molecular weight of 428.28 g/mol. Its IUPAC name is (2S)-2-(2,3-dichlorophenoxy)-N-(2-pyridin-4-yl-1,3-benzoxazol-6-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-(2,3-dichlorophenoxy)-N-(2-pyridin-4-yl-1,3-benzoxazol-6-yl)propanamide
PubChem CID71662779
Molecular FormulaC21H15Cl2N3O3
Molecular Weight428.28 g/mol
Exact Mass427.05
IUPAC Name(2S)-2-(2,3-dichlorophenoxy)-N-(2-pyridin-4-yl-1,3-benzoxazol-6-yl)propanamide
SMILESC[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc2nc(-c3ccncc3)oc2c1
InChIInChI=1S/C21H15Cl2N3O3/c1-12(28-17-4-2-3-15(22)19(17)23)20(27)25-14-5-6-16-18(11-14)29-21(26-16)13-7-9-24-10-8-13/h2-12H,1H3,(H,25,27)/t12-/m0/s1
InChIKeyYUFRXADFMZVJFT-LBPRGKRZSA-N
XLogP5.60
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.28
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dichlorophenoxy)-N-(2-pyridin-4-yl-1,3-benzoxazol-6-yl)propanamide?
The IUPAC name of (2S)-2-(2,3-dichlorophenoxy)-N-(2-pyridin-4-yl-1,3-benzoxazol-6-yl)propanamide (CID 71662779) is (2S)-2-(2,3-dichlorophenoxy)-N-(2-pyridin-4-yl-1,3-benzoxazol-6-yl)propanamide.
What is the SMILES notation for (2S)-2-(2,3-dichlorophenoxy)-N-(2-pyridin-4-yl-1,3-benzoxazol-6-yl)propanamide?
The canonical SMILES for (2S)-2-(2,3-dichlorophenoxy)-N-(2-pyridin-4-yl-1,3-benzoxazol-6-yl)propanamide is C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc2nc(-c3ccncc3)oc2c1.
What is the InChIKey of (2S)-2-(2,3-dichlorophenoxy)-N-(2-pyridin-4-yl-1,3-benzoxazol-6-yl)propanamide?
The InChIKey is YUFRXADFMZVJFT-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H15Cl2N3O3/c1-12(28-17-4-2-3-15(22)19(17)23)20(27)25-14-5-6-16-18(11-14)29-21(26-16)13-7-9-24-10-8-13/h2-12H,1H3,(H,25,27)/t12-/m0/s1.
What are the key properties of (2S)-2-(2,3-dichlorophenoxy)-N-(2-pyridin-4-yl-1,3-benzoxazol-6-yl)propanamide?
(2S)-2-(2,3-dichlorophenoxy)-N-(2-pyridin-4-yl-1,3-benzoxazol-6-yl)propanamide has a molecular weight of 428.28 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dichlorophenoxy)-N-(2-pyridin-4-yl-1,3-benzoxazol-6-yl)propanamide is sourced from PubChem (CID 71662779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).