N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-methylbenzamide

C23H30N4O2 — CID 134700607

IUPACN-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-methylbenzamide
SMILESCN(C)C1C[C@@H]2CC(N(C)C(=O)c3ccc(-c4noc(C5CC5)n4)cc3)C[C@@H]2C1
InChIInChI=1S/C23H30N4O2/c1-26(2)19-10-17-12-20(13-18(17)11-19)27(3)23(28)16-8-4-14(5-9-16)21-24-22(29-25-21)15-6-7-15/h4-5,8-9,15,17-20H,6-7,10-13H2,1-3H3/t17-,18+,19?,20?
InChIKeyAWBOIEIBBDREON-VCWRXUFXSA-N
MW394.52 g/mol
LogP3.80
Rot. Bonds5

About N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-methylbenzamide

N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-methylbenzamide (PubChem CID 134700607) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-methylbenzamide.

Molecular Properties

Compound NameN-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-methylbenzamide
PubChem CID134700607
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC NameN-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-methylbenzamide
SMILESCN(C)C1C[C@@H]2CC(N(C)C(=O)c3ccc(-c4noc(C5CC5)n4)cc3)C[C@@H]2C1
InChIInChI=1S/C23H30N4O2/c1-26(2)19-10-17-12-20(13-18(17)11-19)27(3)23(28)16-8-4-14(5-9-16)21-24-22(29-25-21)15-6-7-15/h4-5,8-9,15,17-20H,6-7,10-13H2,1-3H3/t17-,18+,19?,20?
InChIKeyAWBOIEIBBDREON-VCWRXUFXSA-N
XLogP3.80
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-methylbenzamide with MolForge

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Related Compounds

ethyl 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoate
CID 53429627
4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 61339415
N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylfuran-3-carboxamide
CID 134695556
N-methyl-N-(oxolan-3-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 126811766
4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 46292695
1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 812457
4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 53032993
N-methyl-N-[(1R,3S)-3-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopentyl]-4-(4-methylphenyl)benzamide
CID 154653036
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-ethylbenzamide
CID 131940469
4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
CID 56706456
4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide
CID 42760461
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid
CID 103552019

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-methylbenzamide?
The IUPAC name of N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-methylbenzamide (CID 134700607) is N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-methylbenzamide.
What is the SMILES notation for N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-methylbenzamide?
The canonical SMILES for N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-methylbenzamide is CN(C)C1C[C@@H]2CC(N(C)C(=O)c3ccc(-c4noc(C5CC5)n4)cc3)C[C@@H]2C1.
What is the InChIKey of N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-methylbenzamide?
The InChIKey is AWBOIEIBBDREON-VCWRXUFXSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-26(2)19-10-17-12-20(13-18(17)11-19)27(3)23(28)16-8-4-14(5-9-16)21-24-22(29-25-21)15-6-7-15/h4-5,8-9,15,17-20H,6-7,10-13H2,1-3H3/t17-,18+,19?,20?.
What are the key properties of N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-methylbenzamide?
N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-methylbenzamide has a molecular weight of 394.52 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-methylbenzamide is sourced from PubChem (CID 134700607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).