N-[4-(azepane-1-carbonyl)phenyl]-4-(1-methyl-1,2,4-triazol-3-yl)benzamide

C23H25N5O2 — CID 75475339

IUPACN-[4-(azepane-1-carbonyl)phenyl]-4-(1-methyl-1,2,4-triazol-3-yl)benzamide
SMILESCn1cnc(-c2ccc(C(=O)Nc3ccc(C(=O)N4CCCCCC4)cc3)cc2)n1
InChIInChI=1S/C23H25N5O2/c1-27-16-24-21(26-27)17-6-8-18(9-7-17)22(29)25-20-12-10-19(11-13-20)23(30)28-14-4-2-3-5-15-28/h6-13,16H,2-5,14-15H2,1H3,(H,25,29)
InChIKeyBQNXDSXTQVEOHP-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.75
Rot. Bonds4

About N-[4-(azepane-1-carbonyl)phenyl]-4-(1-methyl-1,2,4-triazol-3-yl)benzamide

N-[4-(azepane-1-carbonyl)phenyl]-4-(1-methyl-1,2,4-triazol-3-yl)benzamide (PubChem CID 75475339) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is N-[4-(azepane-1-carbonyl)phenyl]-4-(1-methyl-1,2,4-triazol-3-yl)benzamide.

Molecular Properties

Compound NameN-[4-(azepane-1-carbonyl)phenyl]-4-(1-methyl-1,2,4-triazol-3-yl)benzamide
PubChem CID75475339
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC NameN-[4-(azepane-1-carbonyl)phenyl]-4-(1-methyl-1,2,4-triazol-3-yl)benzamide
SMILESCn1cnc(-c2ccc(C(=O)Nc3ccc(C(=O)N4CCCCCC4)cc3)cc2)n1
InChIInChI=1S/C23H25N5O2/c1-27-16-24-21(26-27)17-6-8-18(9-7-17)22(29)25-20-12-10-19(11-13-20)23(30)28-14-4-2-3-5-15-28/h6-13,16H,2-5,14-15H2,1H3,(H,25,29)
InChIKeyBQNXDSXTQVEOHP-UHFFFAOYSA-N
XLogP3.75
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-acetyl-N-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 75504194
1-N,4-N-bis[4-(pyrrolidine-1-carbonyl)phenyl]benzene-1,4-dicarboxamide
CID 17196721
N-[4-(azepane-1-carbonyl)phenyl]pyridine-4-carboxamide
CID 17199064
N-[4-(azepane-1-carbonyl)phenyl]benzamide
CID 17153241
N-(4-tert-butylphenyl)-4-(pyrrolidine-1-carbonyl)benzamide
CID 109044308
1-methyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-3-carboxamide
CID 169248379
N-(4-ethoxyphenyl)-4-(piperidine-1-carbonyl)benzamide
CID 109044668
N-phenyl-4-(pyrrolidine-1-carbonyl)benzamide
CID 109044285
N-[4-(dimethylamino)phenyl]-4-(pyrrolidine-1-carbonyl)benzamide
CID 109044347
N-[4-(piperidine-1-carbonyl)phenyl]-4-propoxybenzamide
CID 26167540
4-(azepane-1-carbonyl)-N-(4-cyanophenyl)benzamide
CID 109049196
N-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 75521087

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepane-1-carbonyl)phenyl]-4-(1-methyl-1,2,4-triazol-3-yl)benzamide?
The IUPAC name of N-[4-(azepane-1-carbonyl)phenyl]-4-(1-methyl-1,2,4-triazol-3-yl)benzamide (CID 75475339) is N-[4-(azepane-1-carbonyl)phenyl]-4-(1-methyl-1,2,4-triazol-3-yl)benzamide.
What is the SMILES notation for N-[4-(azepane-1-carbonyl)phenyl]-4-(1-methyl-1,2,4-triazol-3-yl)benzamide?
The canonical SMILES for N-[4-(azepane-1-carbonyl)phenyl]-4-(1-methyl-1,2,4-triazol-3-yl)benzamide is Cn1cnc(-c2ccc(C(=O)Nc3ccc(C(=O)N4CCCCCC4)cc3)cc2)n1.
What is the InChIKey of N-[4-(azepane-1-carbonyl)phenyl]-4-(1-methyl-1,2,4-triazol-3-yl)benzamide?
The InChIKey is BQNXDSXTQVEOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-27-16-24-21(26-27)17-6-8-18(9-7-17)22(29)25-20-12-10-19(11-13-20)23(30)28-14-4-2-3-5-15-28/h6-13,16H,2-5,14-15H2,1H3,(H,25,29).
What are the key properties of N-[4-(azepane-1-carbonyl)phenyl]-4-(1-methyl-1,2,4-triazol-3-yl)benzamide?
N-[4-(azepane-1-carbonyl)phenyl]-4-(1-methyl-1,2,4-triazol-3-yl)benzamide has a molecular weight of 403.49 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepane-1-carbonyl)phenyl]-4-(1-methyl-1,2,4-triazol-3-yl)benzamide is sourced from PubChem (CID 75475339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).