N-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide

C22H18ClN3O2 — CID 2911875

IUPACN-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide
SMILESCC(C)c1ccc2oc(-c3cc(NC(=O)c4cccnc4)ccc3Cl)nc2c1
InChIInChI=1S/C22H18ClN3O2/c1-13(2)14-5-8-20-19(10-14)26-22(28-20)17-11-16(6-7-18(17)23)25-21(27)15-4-3-9-24-12-15/h3-13H,1-2H3,(H,25,27)
InChIKeyTVAZEDFZMIYYRX-UHFFFAOYSA-N
MW391.86 g/mol
LogP5.92
Rot. Bonds4

About N-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide

N-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide (PubChem CID 2911875) has the molecular formula C22H18ClN3O2 and a molecular weight of 391.86 g/mol. Its IUPAC name is N-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide
PubChem CID2911875
Molecular FormulaC22H18ClN3O2
Molecular Weight391.86 g/mol
Exact Mass391.11
IUPAC NameN-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide
SMILESCC(C)c1ccc2oc(-c3cc(NC(=O)c4cccnc4)ccc3Cl)nc2c1
InChIInChI=1S/C22H18ClN3O2/c1-13(2)14-5-8-20-19(10-14)26-22(28-20)17-11-16(6-7-18(17)23)25-21(27)15-4-3-9-24-12-15/h3-13H,1-2H3,(H,25,27)
InChIKeyTVAZEDFZMIYYRX-UHFFFAOYSA-N
XLogP5.92
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.86
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide (CID 2911875) is N-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide is CC(C)c1ccc2oc(-c3cc(NC(=O)c4cccnc4)ccc3Cl)nc2c1.
What is the InChIKey of N-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide?
The InChIKey is TVAZEDFZMIYYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O2/c1-13(2)14-5-8-20-19(10-14)26-22(28-20)17-11-16(6-7-18(17)23)25-21(27)15-4-3-9-24-12-15/h3-13H,1-2H3,(H,25,27).
What are the key properties of N-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide?
N-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide has a molecular weight of 391.86 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 2911875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).