N-[1-[5-[3-[2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]-1,2,4-oxadiazol-3-yl]cycloheptyl]acetamide

C27H38N4O4 — CID 60573493

IUPACN-[1-[5-[3-[2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]-1,2,4-oxadiazol-3-yl]cycloheptyl]acetamide
SMILESCOc1ccc(C2CCCCCN2C(=O)CCc2nc(C3(NC(C)=O)CCCCCC3)no2)cc1
InChIInChI=1S/C27H38N4O4/c1-20(32)29-27(17-7-3-4-8-18-27)26-28-24(35-30-26)15-16-25(33)31-19-9-5-6-10-23(31)21-11-13-22(34-2)14-12-21/h11-14,23H,3-10,15-19H2,1-2H3,(H,29,32)
InChIKeyVGRKJHHOZMOHOR-UHFFFAOYSA-N
MW482.63 g/mol
LogP4.84
Rot. Bonds7

About N-[1-[5-[3-[2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]-1,2,4-oxadiazol-3-yl]cycloheptyl]acetamide

N-[1-[5-[3-[2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]-1,2,4-oxadiazol-3-yl]cycloheptyl]acetamide (PubChem CID 60573493) has the molecular formula C27H38N4O4 and a molecular weight of 482.63 g/mol. Its IUPAC name is N-[1-[5-[3-[2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]-1,2,4-oxadiazol-3-yl]cycloheptyl]acetamide.

Molecular Properties

Compound NameN-[1-[5-[3-[2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]-1,2,4-oxadiazol-3-yl]cycloheptyl]acetamide
PubChem CID60573493
Molecular FormulaC27H38N4O4
Molecular Weight482.63 g/mol
Exact Mass482.29
IUPAC NameN-[1-[5-[3-[2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]-1,2,4-oxadiazol-3-yl]cycloheptyl]acetamide
SMILESCOc1ccc(C2CCCCCN2C(=O)CCc2nc(C3(NC(C)=O)CCCCCC3)no2)cc1
InChIInChI=1S/C27H38N4O4/c1-20(32)29-27(17-7-3-4-8-18-27)26-28-24(35-30-26)15-16-25(33)31-19-9-5-6-10-23(31)21-11-13-22(34-2)14-12-21/h11-14,23H,3-10,15-19H2,1-2H3,(H,29,32)
InChIKeyVGRKJHHOZMOHOR-UHFFFAOYSA-N
XLogP4.84
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[5-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]cycloheptyl]acetamide;hydrochloride
CID 120571096
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 46698938
1-[2-(4-methoxyphenyl)azepan-1-yl]-4-(methylamino)butan-1-one
CID 119695939
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one
CID 51647210
3-(3,5-dimethoxyphenyl)-1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 31797364
3-[3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 9462521
3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 95575791
methyl N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]carbamate
CID 95310586
3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-[2-(methylamino)ethyl]propanamide
CID 119502551
3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-(3-phenoxyphenyl)propanamide
CID 52738993
(2R)-2-(4-methoxyphenyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]azepane-1-carboxamide
CID 97004854
3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-(5-chloro-2-pyridinyl)propanamide
CID 47781119

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[3-[2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]-1,2,4-oxadiazol-3-yl]cycloheptyl]acetamide?
The IUPAC name of N-[1-[5-[3-[2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]-1,2,4-oxadiazol-3-yl]cycloheptyl]acetamide (CID 60573493) is N-[1-[5-[3-[2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]-1,2,4-oxadiazol-3-yl]cycloheptyl]acetamide.
What is the SMILES notation for N-[1-[5-[3-[2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]-1,2,4-oxadiazol-3-yl]cycloheptyl]acetamide?
The canonical SMILES for N-[1-[5-[3-[2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]-1,2,4-oxadiazol-3-yl]cycloheptyl]acetamide is COc1ccc(C2CCCCCN2C(=O)CCc2nc(C3(NC(C)=O)CCCCCC3)no2)cc1.
What is the InChIKey of N-[1-[5-[3-[2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]-1,2,4-oxadiazol-3-yl]cycloheptyl]acetamide?
The InChIKey is VGRKJHHOZMOHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O4/c1-20(32)29-27(17-7-3-4-8-18-27)26-28-24(35-30-26)15-16-25(33)31-19-9-5-6-10-23(31)21-11-13-22(34-2)14-12-21/h11-14,23H,3-10,15-19H2,1-2H3,(H,29,32).
What are the key properties of N-[1-[5-[3-[2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]-1,2,4-oxadiazol-3-yl]cycloheptyl]acetamide?
N-[1-[5-[3-[2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]-1,2,4-oxadiazol-3-yl]cycloheptyl]acetamide has a molecular weight of 482.63 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[3-[2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]-1,2,4-oxadiazol-3-yl]cycloheptyl]acetamide is sourced from PubChem (CID 60573493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).