(2S)-2-[3-[4-[4-(2-phenylacetyl)piperazin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide

C25H29N7O2 — CID 122192910

IUPAC(2S)-2-[3-[4-[4-(2-phenylacetyl)piperazin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC[C@H]1c1nc(-c2ccc(N3CCN(C(=O)Cc4ccccc4)CC3)cc2)no1
InChIInChI=1S/C25H29N7O2/c26-25(27)32-12-4-7-21(32)24-28-23(29-34-24)19-8-10-20(11-9-19)30-13-15-31(16-14-30)22(33)17-18-5-2-1-3-6-18/h1-3,5-6,8-11,21H,4,7,12-17H2,(H3,26,27)/t21-/m0/s1
InChIKeyUCXPSJXBISHJAK-NRFANRHFSA-N
MW459.55 g/mol
LogP2.66
Rot. Bonds5

About (2S)-2-[3-[4-[4-(2-phenylacetyl)piperazin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide

(2S)-2-[3-[4-[4-(2-phenylacetyl)piperazin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide (PubChem CID 122192910) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is (2S)-2-[3-[4-[4-(2-phenylacetyl)piperazin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(2S)-2-[3-[4-[4-(2-phenylacetyl)piperazin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
PubChem CID122192910
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name(2S)-2-[3-[4-[4-(2-phenylacetyl)piperazin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC[C@H]1c1nc(-c2ccc(N3CCN(C(=O)Cc4ccccc4)CC3)cc2)no1
InChIInChI=1S/C25H29N7O2/c26-25(27)32-12-4-7-21(32)24-28-23(29-34-24)19-8-10-20(11-9-19)30-13-15-31(16-14-30)22(33)17-18-5-2-1-3-6-18/h1-3,5-6,8-11,21H,4,7,12-17H2,(H3,26,27)/t21-/m0/s1
InChIKeyUCXPSJXBISHJAK-NRFANRHFSA-N
XLogP2.66
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[3-[4-[4-(adamantane-1-carbonyl)piperazin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 122192911
2-[3-[4-(benzenesulfonylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 123619467
2-phenyl-1-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 124625631
1-[(2R)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 813005
(2S)-2-[3-(4-tetradecylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 122192897
1-[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]-2-(3-fluorophenyl)ethanone
CID 53033606
2-(4-methoxyphenyl)-1-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 125128716
2-[3-(3-octylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 78160926
(2S)-2-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboximidamide;hydrochloride
CID 118734395
2-(3-methylphenyl)-1-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
CID 91906354
2-(3-methylphenyl)-1-[(2R)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
CID 98042119
(2S)-2-[3-(6-phenacyloxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid
CID 127052703

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[4-[4-(2-phenylacetyl)piperazin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
The IUPAC name of (2S)-2-[3-[4-[4-(2-phenylacetyl)piperazin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide (CID 122192910) is (2S)-2-[3-[4-[4-(2-phenylacetyl)piperazin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for (2S)-2-[3-[4-[4-(2-phenylacetyl)piperazin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
The canonical SMILES for (2S)-2-[3-[4-[4-(2-phenylacetyl)piperazin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CCC[C@H]1c1nc(-c2ccc(N3CCN(C(=O)Cc4ccccc4)CC3)cc2)no1.
What is the InChIKey of (2S)-2-[3-[4-[4-(2-phenylacetyl)piperazin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
The InChIKey is UCXPSJXBISHJAK-NRFANRHFSA-N. The full InChI is InChI=1S/C25H29N7O2/c26-25(27)32-12-4-7-21(32)24-28-23(29-34-24)19-8-10-20(11-9-19)30-13-15-31(16-14-30)22(33)17-18-5-2-1-3-6-18/h1-3,5-6,8-11,21H,4,7,12-17H2,(H3,26,27)/t21-/m0/s1.
What are the key properties of (2S)-2-[3-[4-[4-(2-phenylacetyl)piperazin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
(2S)-2-[3-[4-[4-(2-phenylacetyl)piperazin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide has a molecular weight of 459.55 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[4-[4-(2-phenylacetyl)piperazin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 122192910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).