(5R)-5-tert-butyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C21H25N5O2 — CID 92626533

IUPAC(5R)-5-tert-butyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCC(C)(C)[C@@H]1CCc2onc(C(=O)Nc3cccc(Cn4cncn4)c3)c2C1
InChIInChI=1S/C21H25N5O2/c1-21(2,3)15-7-8-18-17(10-15)19(25-28-18)20(27)24-16-6-4-5-14(9-16)11-26-13-22-12-23-26/h4-6,9,12-13,15H,7-8,10-11H2,1-3H3,(H,24,27)/t15-/m1/s1
InChIKeyZQGOVHITXMPEHY-OAHLLOKOSA-N
MW379.46 g/mol
LogP3.72
Rot. Bonds4

About (5R)-5-tert-butyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

(5R)-5-tert-butyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 92626533) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is (5R)-5-tert-butyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name(5R)-5-tert-butyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID92626533
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name(5R)-5-tert-butyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCC(C)(C)[C@@H]1CCc2onc(C(=O)Nc3cccc(Cn4cncn4)c3)c2C1
InChIInChI=1S/C21H25N5O2/c1-21(2,3)15-7-8-18-17(10-15)19(25-28-18)20(27)24-16-6-4-5-14(9-16)11-26-13-22-12-23-26/h4-6,9,12-13,15H,7-8,10-11H2,1-3H3,(H,24,27)/t15-/m1/s1
InChIKeyZQGOVHITXMPEHY-OAHLLOKOSA-N
XLogP3.72
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-tert-butyl-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19338126
N-(1-benzylpyrazol-4-yl)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19397570
(5S)-5-tert-butyl-N-(3-chlorophenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 41098568
5-tert-butyl-N-[1-(naphthalen-2-ylmethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 24827282
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19404079
5-tert-butyl-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19285245
5-tert-butyl-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide;N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 158514765
2,2-dimethyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 61034736
5-tert-butyl-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19341378
3-(cyclopropylmethylsulfamoyl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide
CID 55931368
2-bromo-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 107904129
5-propyl-N-[1-[(3-sulfamoylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 171140699

Frequently Asked Questions

What is the IUPAC name of (5R)-5-tert-butyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of (5R)-5-tert-butyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 92626533) is (5R)-5-tert-butyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for (5R)-5-tert-butyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for (5R)-5-tert-butyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is CC(C)(C)[C@@H]1CCc2onc(C(=O)Nc3cccc(Cn4cncn4)c3)c2C1.
What is the InChIKey of (5R)-5-tert-butyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is ZQGOVHITXMPEHY-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-21(2,3)15-7-8-18-17(10-15)19(25-28-18)20(27)24-16-6-4-5-14(9-16)11-26-13-22-12-23-26/h4-6,9,12-13,15H,7-8,10-11H2,1-3H3,(H,24,27)/t15-/m1/s1.
What are the key properties of (5R)-5-tert-butyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
(5R)-5-tert-butyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-tert-butyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 92626533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).