N-(pyridin-2-ylmethyl)-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-benzoxazol-2-amine

C27H21N7O — CID 155526368

IUPACN-(pyridin-2-ylmethyl)-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-benzoxazol-2-amine
SMILESc1ccc(CN(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2nc3ccccc3o2)nc1
InChIInChI=1S/C27H21N7O/c1-2-9-23(26-30-32-33-31-26)22(8-1)20-14-12-19(13-15-20)17-34(18-21-7-5-6-16-28-21)27-29-24-10-3-4-11-25(24)35-27/h1-16H,17-18H2,(H,30,31,32,33)
InChIKeyIJSQKMVQVAFWDN-UHFFFAOYSA-N
MW459.51 g/mol
LogP5.28
Rot. Bonds7

About N-(pyridin-2-ylmethyl)-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-benzoxazol-2-amine

N-(pyridin-2-ylmethyl)-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-benzoxazol-2-amine (PubChem CID 155526368) has the molecular formula C27H21N7O and a molecular weight of 459.51 g/mol. Its IUPAC name is N-(pyridin-2-ylmethyl)-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-(pyridin-2-ylmethyl)-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-benzoxazol-2-amine
PubChem CID155526368
Molecular FormulaC27H21N7O
Molecular Weight459.51 g/mol
Exact Mass459.18
IUPAC NameN-(pyridin-2-ylmethyl)-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-benzoxazol-2-amine
SMILESc1ccc(CN(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2nc3ccccc3o2)nc1
InChIInChI=1S/C27H21N7O/c1-2-9-23(26-30-32-33-31-26)22(8-1)20-14-12-19(13-15-20)17-34(18-21-7-5-6-16-28-21)27-29-24-10-3-4-11-25(24)35-27/h1-16H,17-18H2,(H,30,31,32,33)
InChIKeyIJSQKMVQVAFWDN-UHFFFAOYSA-N
XLogP5.28
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.51
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(pyridin-2-ylmethyl)-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-benzoxazol-2-amine?
The IUPAC name of N-(pyridin-2-ylmethyl)-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-benzoxazol-2-amine (CID 155526368) is N-(pyridin-2-ylmethyl)-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-(pyridin-2-ylmethyl)-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-(pyridin-2-ylmethyl)-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-benzoxazol-2-amine is c1ccc(CN(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2nc3ccccc3o2)nc1.
What is the InChIKey of N-(pyridin-2-ylmethyl)-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-benzoxazol-2-amine?
The InChIKey is IJSQKMVQVAFWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N7O/c1-2-9-23(26-30-32-33-31-26)22(8-1)20-14-12-19(13-15-20)17-34(18-21-7-5-6-16-28-21)27-29-24-10-3-4-11-25(24)35-27/h1-16H,17-18H2,(H,30,31,32,33).
What are the key properties of N-(pyridin-2-ylmethyl)-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-benzoxazol-2-amine?
N-(pyridin-2-ylmethyl)-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-benzoxazol-2-amine has a molecular weight of 459.51 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-2-ylmethyl)-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 155526368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).