1-methyl-5-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]pyrrole-3-carboxamide

C21H23N5O3 — CID 167859394

IUPAC1-methyl-5-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]pyrrole-3-carboxamide
SMILESCn1cc(C(N)=O)cc1C(=O)N1CCCCCC1c1noc(-c2ccccc2)n1
InChIInChI=1S/C21H23N5O3/c1-25-13-15(18(22)27)12-17(25)21(28)26-11-7-3-6-10-16(26)19-23-20(29-24-19)14-8-4-2-5-9-14/h2,4-5,8-9,12-13,16H,3,6-7,10-11H2,1H3,(H2,22,27)
InChIKeyNEIDNCTYFJFYMY-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.93
Rot. Bonds4

About 1-methyl-5-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]pyrrole-3-carboxamide

1-methyl-5-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]pyrrole-3-carboxamide (PubChem CID 167859394) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 1-methyl-5-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-5-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]pyrrole-3-carboxamide
PubChem CID167859394
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name1-methyl-5-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]pyrrole-3-carboxamide
SMILESCn1cc(C(N)=O)cc1C(=O)N1CCCCCC1c1noc(-c2ccccc2)n1
InChIInChI=1S/C21H23N5O3/c1-25-13-15(18(22)27)12-17(25)21(28)26-11-7-3-6-10-16(26)19-23-20(29-24-19)14-8-4-2-5-9-14/h2,4-5,8-9,12-13,16H,3,6-7,10-11H2,1H3,(H2,22,27)
InChIKeyNEIDNCTYFJFYMY-UHFFFAOYSA-N
XLogP2.93
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(2S)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]pyridine-3-carboxamide
CID 97345604
1-[(2S)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-2-propylsulfonylethanone
CID 97345557
1-[2-oxo-2-[(2R)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethyl]imidazolidine-2,4-dione
CID 97345599
(6-methoxy-2-pyridinyl)-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]methanone
CID 97346113
(2-methylfuran-3-yl)-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]methanone
CID 97346030
(3-methylfuran-2-yl)-[2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]methanone
CID 75475289
2-(2-methoxy-4-methylphenoxy)-1-[(2R)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone
CID 99782210
[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-imidazo[1,5-a]pyridin-6-ylmethanone
CID 166188792
5-[(2S)-2-[(1S)-1-aminoethyl]piperidine-1-carbonyl]-1-methylpyrrole-3-carboxamide
CID 124569599
1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-2-(1-methylpyrazol-4-yl)ethanone
CID 75475127
(2S)-N,N-dimethyl-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepane-1-sulfonamide
CID 97344897
N,N-dimethyl-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepane-1-sulfonamide
CID 75474761

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]pyrrole-3-carboxamide?
The IUPAC name of 1-methyl-5-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]pyrrole-3-carboxamide (CID 167859394) is 1-methyl-5-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-methyl-5-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]pyrrole-3-carboxamide?
The canonical SMILES for 1-methyl-5-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]pyrrole-3-carboxamide is Cn1cc(C(N)=O)cc1C(=O)N1CCCCCC1c1noc(-c2ccccc2)n1.
What is the InChIKey of 1-methyl-5-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]pyrrole-3-carboxamide?
The InChIKey is NEIDNCTYFJFYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-25-13-15(18(22)27)12-17(25)21(28)26-11-7-3-6-10-16(26)19-23-20(29-24-19)14-8-4-2-5-9-14/h2,4-5,8-9,12-13,16H,3,6-7,10-11H2,1H3,(H2,22,27).
What are the key properties of 1-methyl-5-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]pyrrole-3-carboxamide?
1-methyl-5-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]pyrrole-3-carboxamide has a molecular weight of 393.45 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]pyrrole-3-carboxamide is sourced from PubChem (CID 167859394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).