N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-3-[(2S)-2-methylmorpholin-4-yl]-1,2-benzoxazol-7-amine

C27H24ClN5O2 — CID 24788279

IUPACN-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-3-[(2S)-2-methylmorpholin-4-yl]-1,2-benzoxazol-7-amine
SMILESC[C@H]1CN(c2noc3c(Nc4ccc(Cl)c(-c5ncc(-c6ccccc6)[nH]5)c4)cccc23)CCO1
InChIInChI=1S/C27H24ClN5O2/c1-17-16-33(12-13-34-17)27-20-8-5-9-23(25(20)35-32-27)30-19-10-11-22(28)21(14-19)26-29-15-24(31-26)18-6-3-2-4-7-18/h2-11,14-15,17,30H,12-13,16H2,1H3,(H,29,31)/t17-/m0/s1
InChIKeyXOHIEBACANTXDA-KRWDZBQOSA-N
MW485.98 g/mol
LogP6.51
Rot. Bonds5

About N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-3-[(2S)-2-methylmorpholin-4-yl]-1,2-benzoxazol-7-amine

N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-3-[(2S)-2-methylmorpholin-4-yl]-1,2-benzoxazol-7-amine (PubChem CID 24788279) has the molecular formula C27H24ClN5O2 and a molecular weight of 485.98 g/mol. Its IUPAC name is N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-3-[(2S)-2-methylmorpholin-4-yl]-1,2-benzoxazol-7-amine.

Molecular Properties

Compound NameN-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-3-[(2S)-2-methylmorpholin-4-yl]-1,2-benzoxazol-7-amine
PubChem CID24788279
Molecular FormulaC27H24ClN5O2
Molecular Weight485.98 g/mol
Exact Mass485.16
IUPAC NameN-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-3-[(2S)-2-methylmorpholin-4-yl]-1,2-benzoxazol-7-amine
SMILESC[C@H]1CN(c2noc3c(Nc4ccc(Cl)c(-c5ncc(-c6ccccc6)[nH]5)c4)cccc23)CCO1
InChIInChI=1S/C27H24ClN5O2/c1-17-16-33(12-13-34-17)27-20-8-5-9-23(25(20)35-32-27)30-19-10-11-22(28)21(14-19)26-29-15-24(31-26)18-6-3-2-4-7-18/h2-11,14-15,17,30H,12-13,16H2,1H3,(H,29,31)/t17-/m0/s1
InChIKeyXOHIEBACANTXDA-KRWDZBQOSA-N
XLogP6.51
TPSA79.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.98
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-3-[(2S)-2-methylmorpholin-4-yl]-1,2-benzoxazol-7-amine?
The IUPAC name of N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-3-[(2S)-2-methylmorpholin-4-yl]-1,2-benzoxazol-7-amine (CID 24788279) is N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-3-[(2S)-2-methylmorpholin-4-yl]-1,2-benzoxazol-7-amine.
What is the SMILES notation for N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-3-[(2S)-2-methylmorpholin-4-yl]-1,2-benzoxazol-7-amine?
The canonical SMILES for N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-3-[(2S)-2-methylmorpholin-4-yl]-1,2-benzoxazol-7-amine is C[C@H]1CN(c2noc3c(Nc4ccc(Cl)c(-c5ncc(-c6ccccc6)[nH]5)c4)cccc23)CCO1.
What is the InChIKey of N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-3-[(2S)-2-methylmorpholin-4-yl]-1,2-benzoxazol-7-amine?
The InChIKey is XOHIEBACANTXDA-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H24ClN5O2/c1-17-16-33(12-13-34-17)27-20-8-5-9-23(25(20)35-32-27)30-19-10-11-22(28)21(14-19)26-29-15-24(31-26)18-6-3-2-4-7-18/h2-11,14-15,17,30H,12-13,16H2,1H3,(H,29,31)/t17-/m0/s1.
What are the key properties of N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-3-[(2S)-2-methylmorpholin-4-yl]-1,2-benzoxazol-7-amine?
N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-3-[(2S)-2-methylmorpholin-4-yl]-1,2-benzoxazol-7-amine has a molecular weight of 485.98 g/mol, XLogP of 6.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-3-[(2S)-2-methylmorpholin-4-yl]-1,2-benzoxazol-7-amine is sourced from PubChem (CID 24788279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).