N-butyl-N-[(1S)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine

C26H26N6O — CID 155525712

IUPACN-butyl-N-[(1S)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine
SMILESCCCCN(c1nc2ccccc2o1)[C@@H](C)c1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H26N6O/c1-3-4-17-32(26-27-23-11-7-8-12-24(23)33-26)18(2)19-13-15-20(16-14-19)21-9-5-6-10-22(21)25-28-30-31-29-25/h5-16,18H,3-4,17H2,1-2H3,(H,28,29,30,31)/t18-/m0/s1
InChIKeyXEHFWPJFUYLUSK-SFHVURJKSA-N
MW438.54 g/mol
LogP6.04
Rot. Bonds8

About N-butyl-N-[(1S)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine

N-butyl-N-[(1S)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine (PubChem CID 155525712) has the molecular formula C26H26N6O and a molecular weight of 438.54 g/mol. Its IUPAC name is N-butyl-N-[(1S)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-butyl-N-[(1S)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine
PubChem CID155525712
Molecular FormulaC26H26N6O
Molecular Weight438.54 g/mol
Exact Mass438.22
IUPAC NameN-butyl-N-[(1S)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine
SMILESCCCCN(c1nc2ccccc2o1)[C@@H](C)c1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H26N6O/c1-3-4-17-32(26-27-23-11-7-8-12-24(23)33-26)18(2)19-13-15-20(16-14-19)21-9-5-6-10-22(21)25-28-30-31-29-25/h5-16,18H,3-4,17H2,1-2H3,(H,28,29,30,31)/t18-/m0/s1
InChIKeyXEHFWPJFUYLUSK-SFHVURJKSA-N
XLogP6.04
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.54
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-butyl-N-[(1S)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butyl-5-methyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-benzoxazol-2-amine
CID 155537257
N-butyl-5,7-dichloro-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-benzoxazol-2-amine
CID 155519969
2-butyl-3-[1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]imidazo[4,5-b]pyridine
CID 67943889
5-[2-[4-(dimethoxymethyl)phenyl]phenyl]-2H-tetrazole
CID 59263962
5-[2-[4-[(1S)-1-[(4-methoxyphenyl)methoxy]octyl]phenyl]phenyl]-2H-tetrazole
CID 70222580
3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]heptanethial
CID 54128262
3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]octanethial
CID 54527271
N-butyl-2-methyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-amine
CID 19792003
N-butyl-2-methyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
CID 67874673
1-butyl-3-(2,2-diphenylethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68517868
5-[2-(4-decylphenyl)phenyl]-2H-tetrazole;[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methanol
CID 67613787
2-[2-(diethylamino)-5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoic acid
CID 139633883

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[(1S)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine?
The IUPAC name of N-butyl-N-[(1S)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine (CID 155525712) is N-butyl-N-[(1S)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-butyl-N-[(1S)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-butyl-N-[(1S)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine is CCCCN(c1nc2ccccc2o1)[C@@H](C)c1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of N-butyl-N-[(1S)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine?
The InChIKey is XEHFWPJFUYLUSK-SFHVURJKSA-N. The full InChI is InChI=1S/C26H26N6O/c1-3-4-17-32(26-27-23-11-7-8-12-24(23)33-26)18(2)19-13-15-20(16-14-19)21-9-5-6-10-22(21)25-28-30-31-29-25/h5-16,18H,3-4,17H2,1-2H3,(H,28,29,30,31)/t18-/m0/s1.
What are the key properties of N-butyl-N-[(1S)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine?
N-butyl-N-[(1S)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine has a molecular weight of 438.54 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[(1S)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 155525712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).