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(1R,3R,4S)-N-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-(propanoylamino)cyclopentane-1-carboxamide

C18H22N4O3 — CID 154578648

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(1R,3R,4S)-N-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-(propanoylamino)cyclopentane-1-carboxamide
SMILESCCC(=O)N[C@H]1C[C@H](C(=O)NC)C[C@H]1c1nc(-c2ccccc2)no1
InChIInChI=1S/C18H22N4O3/c1-3-15(23)20-14-10-12(17(24)19-2)9-13(14)18-21-16(22-25-18)11-7-5-4-6-8-11/h4-8,12-14H,3,9-10H2,1-2H3,(H,19,24)(H,20,23)/t12-,13-,14+/m1/s1
InChIKeyVIXLBOPAODSDJJ-MCIONIFRSA-N
MW342.40 g/mol
LogP1.87
Rot. Bonds5

About (1R,3R,4S)-N-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-(propanoylamino)cyclopentane-1-carboxamide

(1R,3R,4S)-N-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-(propanoylamino)cyclopentane-1-carboxamide (PubChem CID 154578648) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is (1R,3R,4S)-N-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-(propanoylamino)cyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1R,3R,4S)-N-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-(propanoylamino)cyclopentane-1-carboxamide
PubChem CID154578648
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name(1R,3R,4S)-N-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-(propanoylamino)cyclopentane-1-carboxamide
SMILESCCC(=O)N[C@H]1C[C@H](C(=O)NC)C[C@H]1c1nc(-c2ccccc2)no1
InChIInChI=1S/C18H22N4O3/c1-3-15(23)20-14-10-12(17(24)19-2)9-13(14)18-21-16(22-25-18)11-7-5-4-6-8-11/h4-8,12-14H,3,9-10H2,1-2H3,(H,19,24)(H,20,23)/t12-,13-,14+/m1/s1
InChIKeyVIXLBOPAODSDJJ-MCIONIFRSA-N
XLogP1.87
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S)-N-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-(propanoylamino)cyclopentane-1-carboxamide?
The IUPAC name of (1R,3R,4S)-N-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-(propanoylamino)cyclopentane-1-carboxamide (CID 154578648) is (1R,3R,4S)-N-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-(propanoylamino)cyclopentane-1-carboxamide.
What is the SMILES notation for (1R,3R,4S)-N-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-(propanoylamino)cyclopentane-1-carboxamide?
The canonical SMILES for (1R,3R,4S)-N-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-(propanoylamino)cyclopentane-1-carboxamide is CCC(=O)N[C@H]1C[C@H](C(=O)NC)C[C@H]1c1nc(-c2ccccc2)no1.
What is the InChIKey of (1R,3R,4S)-N-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-(propanoylamino)cyclopentane-1-carboxamide?
The InChIKey is VIXLBOPAODSDJJ-MCIONIFRSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-3-15(23)20-14-10-12(17(24)19-2)9-13(14)18-21-16(22-25-18)11-7-5-4-6-8-11/h4-8,12-14H,3,9-10H2,1-2H3,(H,19,24)(H,20,23)/t12-,13-,14+/m1/s1.
What are the key properties of (1R,3R,4S)-N-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-(propanoylamino)cyclopentane-1-carboxamide?
(1R,3R,4S)-N-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-(propanoylamino)cyclopentane-1-carboxamide has a molecular weight of 342.40 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S)-N-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-(propanoylamino)cyclopentane-1-carboxamide is sourced from PubChem (CID 154578648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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