N-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]-1-phenyltriazole-4-carboxamide

C22H23N5O3 — CID 51593261

IUPACN-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]-1-phenyltriazole-4-carboxamide
SMILESC[C@H]1CN(C(=O)c2ccc(NC(=O)c3cn(-c4ccccc4)nn3)cc2)C[C@H](C)O1
InChIInChI=1S/C22H23N5O3/c1-15-12-26(13-16(2)30-15)22(29)17-8-10-18(11-9-17)23-21(28)20-14-27(25-24-20)19-6-4-3-5-7-19/h3-11,14-16H,12-13H2,1-2H3,(H,23,28)/t15-,16-/m0/s1
InChIKeyQAPGWGCUXQPXRM-HOTGVXAUSA-N
MW405.46 g/mol
LogP2.77
Rot. Bonds4

About N-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]-1-phenyltriazole-4-carboxamide

N-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]-1-phenyltriazole-4-carboxamide (PubChem CID 51593261) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is N-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]-1-phenyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]-1-phenyltriazole-4-carboxamide
PubChem CID51593261
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC NameN-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]-1-phenyltriazole-4-carboxamide
SMILESC[C@H]1CN(C(=O)c2ccc(NC(=O)c3cn(-c4ccccc4)nn3)cc2)C[C@H](C)O1
InChIInChI=1S/C22H23N5O3/c1-15-12-26(13-16(2)30-15)22(29)17-8-10-18(11-9-17)23-21(28)20-14-27(25-24-20)19-6-4-3-5-7-19/h3-11,14-16H,12-13H2,1-2H3,(H,23,28)/t15-,16-/m0/s1
InChIKeyQAPGWGCUXQPXRM-HOTGVXAUSA-N
XLogP2.77
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]-1-phenyltriazole-4-carboxamide?
The IUPAC name of N-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]-1-phenyltriazole-4-carboxamide (CID 51593261) is N-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]-1-phenyltriazole-4-carboxamide.
What is the SMILES notation for N-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]-1-phenyltriazole-4-carboxamide?
The canonical SMILES for N-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]-1-phenyltriazole-4-carboxamide is C[C@H]1CN(C(=O)c2ccc(NC(=O)c3cn(-c4ccccc4)nn3)cc2)C[C@H](C)O1.
What is the InChIKey of N-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]-1-phenyltriazole-4-carboxamide?
The InChIKey is QAPGWGCUXQPXRM-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-15-12-26(13-16(2)30-15)22(29)17-8-10-18(11-9-17)23-21(28)20-14-27(25-24-20)19-6-4-3-5-7-19/h3-11,14-16H,12-13H2,1-2H3,(H,23,28)/t15-,16-/m0/s1.
What are the key properties of N-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]-1-phenyltriazole-4-carboxamide?
N-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]-1-phenyltriazole-4-carboxamide has a molecular weight of 405.46 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]-1-phenyltriazole-4-carboxamide is sourced from PubChem (CID 51593261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).