N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(3-methoxyphenyl)-1,3-benzoxazole-6-carboxamide

C21H21N5O3 — CID 72927113

IUPACN-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(3-methoxyphenyl)-1,3-benzoxazole-6-carboxamide
SMILESCOc1cccc(-c2nc3ccc(C(=O)NCCn4nc(C)nc4C)cc3o2)c1
InChIInChI=1S/C21H21N5O3/c1-13-23-14(2)26(25-13)10-9-22-20(27)15-7-8-18-19(12-15)29-21(24-18)16-5-4-6-17(11-16)28-3/h4-8,11-12H,9-10H2,1-3H3,(H,22,27)
InChIKeyACLVQSKVFHMCID-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.14
Rot. Bonds6

About N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(3-methoxyphenyl)-1,3-benzoxazole-6-carboxamide

N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(3-methoxyphenyl)-1,3-benzoxazole-6-carboxamide (PubChem CID 72927113) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(3-methoxyphenyl)-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(3-methoxyphenyl)-1,3-benzoxazole-6-carboxamide
PubChem CID72927113
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC NameN-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(3-methoxyphenyl)-1,3-benzoxazole-6-carboxamide
SMILESCOc1cccc(-c2nc3ccc(C(=O)NCCn4nc(C)nc4C)cc3o2)c1
InChIInChI=1S/C21H21N5O3/c1-13-23-14(2)26(25-13)10-9-22-20(27)15-7-8-18-19(12-15)29-21(24-18)16-5-4-6-17(11-16)28-3/h4-8,11-12H,9-10H2,1-3H3,(H,22,27)
InChIKeyACLVQSKVFHMCID-UHFFFAOYSA-N
XLogP3.14
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(3-methoxyphenyl)-1,3-benzoxazole-6-carboxamide with MolForge

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Related Compounds

2-(3-methoxyphenyl)-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-1,3-benzoxazole-6-carboxamide
CID 26324000
2-(3-methoxyphenyl)-N-(2H-tetrazol-5-ylmethyl)-1,3-benzoxazole-6-carboxamide
CID 72864600
N-[(1-ethylpyrazol-4-yl)methyl]-2-(3-methoxyphenyl)-1,3-benzoxazole-6-carboxamide
CID 25299123
2-(3-methoxyphenyl)-N-[[(2R)-oxan-2-yl]methyl]-1,3-benzoxazole-6-carboxamide
CID 42512111
N-[(3-methoxyphenyl)methyl]-2-pyridin-4-yl-1,3-benzoxazole-6-carboxamide
CID 134799606
2-(3-methoxyphenyl)-N-[(S)-phenyl(pyridin-4-yl)methyl]-1,3-benzoxazole-6-carboxamide
CID 42519585
2-(3-methoxyphenyl)-N-[(2S)-1-pyridin-3-ylpropan-2-yl]-1,3-benzoxazole-6-carboxamide
CID 42521796
2-cyclohexyl-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide
CID 72859517
N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methyl]-3-methoxybenzamide
CID 17163458
N-(2-methoxyethyl)-2-(6-methyl-2-pyridinyl)-1,3-benzoxazole-6-carboxamide
CID 134799037
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-3-methoxybenzamide
CID 17100829
N-[2-(4-methoxyphenoxy)ethyl]-2-methyl-1,3-benzoxazole-6-carboxamide
CID 110765255

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(3-methoxyphenyl)-1,3-benzoxazole-6-carboxamide?
The IUPAC name of N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(3-methoxyphenyl)-1,3-benzoxazole-6-carboxamide (CID 72927113) is N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(3-methoxyphenyl)-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(3-methoxyphenyl)-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(3-methoxyphenyl)-1,3-benzoxazole-6-carboxamide is COc1cccc(-c2nc3ccc(C(=O)NCCn4nc(C)nc4C)cc3o2)c1.
What is the InChIKey of N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(3-methoxyphenyl)-1,3-benzoxazole-6-carboxamide?
The InChIKey is ACLVQSKVFHMCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-13-23-14(2)26(25-13)10-9-22-20(27)15-7-8-18-19(12-15)29-21(24-18)16-5-4-6-17(11-16)28-3/h4-8,11-12H,9-10H2,1-3H3,(H,22,27).
What are the key properties of N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(3-methoxyphenyl)-1,3-benzoxazole-6-carboxamide?
N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(3-methoxyphenyl)-1,3-benzoxazole-6-carboxamide has a molecular weight of 391.43 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(3-methoxyphenyl)-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 72927113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).