N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-4-phenyloxane-4-carboxamide

C23H25N5O3 — CID 60622104

IUPACN-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-4-phenyloxane-4-carboxamide
SMILESO=C(Cn1cnc(NC(=O)C2(c3ccccc3)CCOCC2)n1)NCc1ccccc1
InChIInChI=1S/C23H25N5O3/c29-20(24-15-18-7-3-1-4-8-18)16-28-17-25-22(27-28)26-21(30)23(11-13-31-14-12-23)19-9-5-2-6-10-19/h1-10,17H,11-16H2,(H,24,29)(H,26,27,30)
InChIKeyLYHRGULOFPKBIM-UHFFFAOYSA-N
MW419.49 g/mol
LogP2.28
Rot. Bonds7

About N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-4-phenyloxane-4-carboxamide

N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-4-phenyloxane-4-carboxamide (PubChem CID 60622104) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-4-phenyloxane-4-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-4-phenyloxane-4-carboxamide
PubChem CID60622104
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC NameN-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-4-phenyloxane-4-carboxamide
SMILESO=C(Cn1cnc(NC(=O)C2(c3ccccc3)CCOCC2)n1)NCc1ccccc1
InChIInChI=1S/C23H25N5O3/c29-20(24-15-18-7-3-1-4-8-18)16-28-17-25-22(27-28)26-21(30)23(11-13-31-14-12-23)19-9-5-2-6-10-19/h1-10,17H,11-16H2,(H,24,29)(H,26,27,30)
InChIKeyLYHRGULOFPKBIM-UHFFFAOYSA-N
XLogP2.28
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-amino-N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]cyclopentane-1-carboxamide;hydrochloride
CID 119311439
trans-(1R,2R)-N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methoxycyclopropane-1-carboxamide
CID 136585717
N-[(4-morpholin-4-ylphenyl)methyl]-4-phenyloxane-4-carboxamide
CID 56922873
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-4-phenyloxane-4-carboxamide
CID 47085199
3-amino-N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]cyclopentane-1-carboxamide;hydrochloride
CID 119762755
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]acetamide
CID 119762770
N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(3,4-dichlorophenyl)-2-methylpropanamide
CID 60622103
N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methylquinoline-3-carboxamide
CID 86878152
N-benzyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 749081
N-[(4-morpholin-4-ylphenyl)methyl]-1-phenylcyclopentane-1-carboxamide
CID 56922098
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-phenyloxane-4-carboxamide
CID 56829316
4-phenyl-N-[(4-phenyloxan-4-yl)methyl]oxane-4-carboxamide
CID 1082209

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-4-phenyloxane-4-carboxamide?
The IUPAC name of N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-4-phenyloxane-4-carboxamide (CID 60622104) is N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-4-phenyloxane-4-carboxamide.
What is the SMILES notation for N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-4-phenyloxane-4-carboxamide?
The canonical SMILES for N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-4-phenyloxane-4-carboxamide is O=C(Cn1cnc(NC(=O)C2(c3ccccc3)CCOCC2)n1)NCc1ccccc1.
What is the InChIKey of N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-4-phenyloxane-4-carboxamide?
The InChIKey is LYHRGULOFPKBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c29-20(24-15-18-7-3-1-4-8-18)16-28-17-25-22(27-28)26-21(30)23(11-13-31-14-12-23)19-9-5-2-6-10-19/h1-10,17H,11-16H2,(H,24,29)(H,26,27,30).
What are the key properties of N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-4-phenyloxane-4-carboxamide?
N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-4-phenyloxane-4-carboxamide has a molecular weight of 419.49 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-4-phenyloxane-4-carboxamide is sourced from PubChem (CID 60622104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).