N-[(2S)-1-hydroxypropan-2-yl]-3-(5-methyl-2-pyridinyl)-5-(2-oxo-1,3-benzoxazol-3-yl)benzamide

C23H21N3O4 — CID 59627746

IUPACN-[(2S)-1-hydroxypropan-2-yl]-3-(5-methyl-2-pyridinyl)-5-(2-oxo-1,3-benzoxazol-3-yl)benzamide
SMILESCc1ccc(-c2cc(C(=O)N[C@@H](C)CO)cc(-n3c(=O)oc4ccccc43)c2)nc1
InChIInChI=1S/C23H21N3O4/c1-14-7-8-19(24-12-14)16-9-17(22(28)25-15(2)13-27)11-18(10-16)26-20-5-3-4-6-21(20)30-23(26)29/h3-12,15,27H,13H2,1-2H3,(H,25,28)/t15-/m0/s1
InChIKeyODDRQBSKUMOYBR-HNNXBMFYSA-N
MW403.44 g/mol
LogP3.06
Rot. Bonds5

About N-[(2S)-1-hydroxypropan-2-yl]-3-(5-methyl-2-pyridinyl)-5-(2-oxo-1,3-benzoxazol-3-yl)benzamide

N-[(2S)-1-hydroxypropan-2-yl]-3-(5-methyl-2-pyridinyl)-5-(2-oxo-1,3-benzoxazol-3-yl)benzamide (PubChem CID 59627746) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is N-[(2S)-1-hydroxypropan-2-yl]-3-(5-methyl-2-pyridinyl)-5-(2-oxo-1,3-benzoxazol-3-yl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxypropan-2-yl]-3-(5-methyl-2-pyridinyl)-5-(2-oxo-1,3-benzoxazol-3-yl)benzamide
PubChem CID59627746
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC NameN-[(2S)-1-hydroxypropan-2-yl]-3-(5-methyl-2-pyridinyl)-5-(2-oxo-1,3-benzoxazol-3-yl)benzamide
SMILESCc1ccc(-c2cc(C(=O)N[C@@H](C)CO)cc(-n3c(=O)oc4ccccc43)c2)nc1
InChIInChI=1S/C23H21N3O4/c1-14-7-8-19(24-12-14)16-9-17(22(28)25-15(2)13-27)11-18(10-16)26-20-5-3-4-6-21(20)30-23(26)29/h3-12,15,27H,13H2,1-2H3,(H,25,28)/t15-/m0/s1
InChIKeyODDRQBSKUMOYBR-HNNXBMFYSA-N
XLogP3.06
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxypropan-2-yl]-3-(5-methyl-2-pyridinyl)-5-(2-oxo-1,3-benzoxazol-3-yl)benzamide?
The IUPAC name of N-[(2S)-1-hydroxypropan-2-yl]-3-(5-methyl-2-pyridinyl)-5-(2-oxo-1,3-benzoxazol-3-yl)benzamide (CID 59627746) is N-[(2S)-1-hydroxypropan-2-yl]-3-(5-methyl-2-pyridinyl)-5-(2-oxo-1,3-benzoxazol-3-yl)benzamide.
What is the SMILES notation for N-[(2S)-1-hydroxypropan-2-yl]-3-(5-methyl-2-pyridinyl)-5-(2-oxo-1,3-benzoxazol-3-yl)benzamide?
The canonical SMILES for N-[(2S)-1-hydroxypropan-2-yl]-3-(5-methyl-2-pyridinyl)-5-(2-oxo-1,3-benzoxazol-3-yl)benzamide is Cc1ccc(-c2cc(C(=O)N[C@@H](C)CO)cc(-n3c(=O)oc4ccccc43)c2)nc1.
What is the InChIKey of N-[(2S)-1-hydroxypropan-2-yl]-3-(5-methyl-2-pyridinyl)-5-(2-oxo-1,3-benzoxazol-3-yl)benzamide?
The InChIKey is ODDRQBSKUMOYBR-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-14-7-8-19(24-12-14)16-9-17(22(28)25-15(2)13-27)11-18(10-16)26-20-5-3-4-6-21(20)30-23(26)29/h3-12,15,27H,13H2,1-2H3,(H,25,28)/t15-/m0/s1.
What are the key properties of N-[(2S)-1-hydroxypropan-2-yl]-3-(5-methyl-2-pyridinyl)-5-(2-oxo-1,3-benzoxazol-3-yl)benzamide?
N-[(2S)-1-hydroxypropan-2-yl]-3-(5-methyl-2-pyridinyl)-5-(2-oxo-1,3-benzoxazol-3-yl)benzamide has a molecular weight of 403.44 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxypropan-2-yl]-3-(5-methyl-2-pyridinyl)-5-(2-oxo-1,3-benzoxazol-3-yl)benzamide is sourced from PubChem (CID 59627746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).