(2S)-2-(2,3-dichloroanilino)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propanamide

C21H16Cl2N4O2 — CID 71662775

IUPAC(2S)-2-(2,3-dichloroanilino)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propanamide
SMILESC[C@H](Nc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIInChI=1S/C21H16Cl2N4O2/c1-12(25-16-4-2-3-15(22)19(16)23)20(28)26-14-5-6-18-17(11-14)27-21(29-18)13-7-9-24-10-8-13/h2-12,25H,1H3,(H,26,28)/t12-/m0/s1
InChIKeyIMBVKBZWLRXRAW-LBPRGKRZSA-N
MW427.29 g/mol
LogP5.64
Rot. Bonds5

About (2S)-2-(2,3-dichloroanilino)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propanamide

(2S)-2-(2,3-dichloroanilino)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propanamide (PubChem CID 71662775) has the molecular formula C21H16Cl2N4O2 and a molecular weight of 427.29 g/mol. Its IUPAC name is (2S)-2-(2,3-dichloroanilino)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-(2,3-dichloroanilino)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propanamide
PubChem CID71662775
Molecular FormulaC21H16Cl2N4O2
Molecular Weight427.29 g/mol
Exact Mass426.07
IUPAC Name(2S)-2-(2,3-dichloroanilino)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propanamide
SMILESC[C@H](Nc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIInChI=1S/C21H16Cl2N4O2/c1-12(25-16-4-2-3-15(22)19(16)23)20(28)26-14-5-6-18-17(11-14)27-21(29-18)13-7-9-24-10-8-13/h2-12,25H,1H3,(H,26,28)/t12-/m0/s1
InChIKeyIMBVKBZWLRXRAW-LBPRGKRZSA-N
XLogP5.64
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.29
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dichloroanilino)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propanamide?
The IUPAC name of (2S)-2-(2,3-dichloroanilino)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propanamide (CID 71662775) is (2S)-2-(2,3-dichloroanilino)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propanamide.
What is the SMILES notation for (2S)-2-(2,3-dichloroanilino)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propanamide?
The canonical SMILES for (2S)-2-(2,3-dichloroanilino)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propanamide is C[C@H](Nc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1.
What is the InChIKey of (2S)-2-(2,3-dichloroanilino)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propanamide?
The InChIKey is IMBVKBZWLRXRAW-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H16Cl2N4O2/c1-12(25-16-4-2-3-15(22)19(16)23)20(28)26-14-5-6-18-17(11-14)27-21(29-18)13-7-9-24-10-8-13/h2-12,25H,1H3,(H,26,28)/t12-/m0/s1.
What are the key properties of (2S)-2-(2,3-dichloroanilino)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propanamide?
(2S)-2-(2,3-dichloroanilino)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propanamide has a molecular weight of 427.29 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dichloroanilino)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propanamide is sourced from PubChem (CID 71662775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).