1-(2-chlorophenyl)ethyl-[3-methyl-5-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-1,2-oxazol-4-yl]carbamic acid

C26H25ClN4O3 — CID 68883276

IUPAC1-(2-chlorophenyl)ethyl-[3-methyl-5-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-1,2-oxazol-4-yl]carbamic acid
SMILESCc1noc(-c2ccc(CNCc3ccccn3)cc2)c1N(C(=O)O)C(C)c1ccccc1Cl
InChIInChI=1S/C26H25ClN4O3/c1-17-24(31(26(32)33)18(2)22-8-3-4-9-23(22)27)25(34-30-17)20-12-10-19(11-13-20)15-28-16-21-7-5-6-14-29-21/h3-14,18,28H,15-16H2,1-2H3,(H,32,33)
InChIKeyXGOHGOGBKRYKJP-UHFFFAOYSA-N
MW476.96 g/mol
LogP6.23
Rot. Bonds8

About 1-(2-chlorophenyl)ethyl-[3-methyl-5-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-1,2-oxazol-4-yl]carbamic acid

1-(2-chlorophenyl)ethyl-[3-methyl-5-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-1,2-oxazol-4-yl]carbamic acid (PubChem CID 68883276) has the molecular formula C26H25ClN4O3 and a molecular weight of 476.96 g/mol. Its IUPAC name is 1-(2-chlorophenyl)ethyl-[3-methyl-5-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-1,2-oxazol-4-yl]carbamic acid.

Molecular Properties

Compound Name1-(2-chlorophenyl)ethyl-[3-methyl-5-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-1,2-oxazol-4-yl]carbamic acid
PubChem CID68883276
Molecular FormulaC26H25ClN4O3
Molecular Weight476.96 g/mol
Exact Mass476.16
IUPAC Name1-(2-chlorophenyl)ethyl-[3-methyl-5-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-1,2-oxazol-4-yl]carbamic acid
SMILESCc1noc(-c2ccc(CNCc3ccccn3)cc2)c1N(C(=O)O)C(C)c1ccccc1Cl
InChIInChI=1S/C26H25ClN4O3/c1-17-24(31(26(32)33)18(2)22-8-3-4-9-23(22)27)25(34-30-17)20-12-10-19(11-13-20)15-28-16-21-7-5-6-14-29-21/h3-14,18,28H,15-16H2,1-2H3,(H,32,33)
InChIKeyXGOHGOGBKRYKJP-UHFFFAOYSA-N
XLogP6.23
TPSA91.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.96
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)ethyl-[3-methyl-5-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-1,2-oxazol-4-yl]carbamic acid?
The IUPAC name of 1-(2-chlorophenyl)ethyl-[3-methyl-5-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-1,2-oxazol-4-yl]carbamic acid (CID 68883276) is 1-(2-chlorophenyl)ethyl-[3-methyl-5-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-1,2-oxazol-4-yl]carbamic acid.
What is the SMILES notation for 1-(2-chlorophenyl)ethyl-[3-methyl-5-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-1,2-oxazol-4-yl]carbamic acid?
The canonical SMILES for 1-(2-chlorophenyl)ethyl-[3-methyl-5-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-1,2-oxazol-4-yl]carbamic acid is Cc1noc(-c2ccc(CNCc3ccccn3)cc2)c1N(C(=O)O)C(C)c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)ethyl-[3-methyl-5-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-1,2-oxazol-4-yl]carbamic acid?
The InChIKey is XGOHGOGBKRYKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O3/c1-17-24(31(26(32)33)18(2)22-8-3-4-9-23(22)27)25(34-30-17)20-12-10-19(11-13-20)15-28-16-21-7-5-6-14-29-21/h3-14,18,28H,15-16H2,1-2H3,(H,32,33).
What are the key properties of 1-(2-chlorophenyl)ethyl-[3-methyl-5-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-1,2-oxazol-4-yl]carbamic acid?
1-(2-chlorophenyl)ethyl-[3-methyl-5-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-1,2-oxazol-4-yl]carbamic acid has a molecular weight of 476.96 g/mol, XLogP of 6.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)ethyl-[3-methyl-5-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-1,2-oxazol-4-yl]carbamic acid is sourced from PubChem (CID 68883276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).