(2S)-2-(3-heptadecyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboximidamide

C24H45N5O — CID 129286703

IUPAC(2S)-2-(3-heptadecyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC[C@H]1c1nc(CCCCCCCCCCCCCCCCC)no1
InChIInChI=1S/C24H45N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-27-23(30-28-22)21-18-17-20-29(21)24(25)26/h21H,2-20H2,1H3,(H3,25,26)/t21-/m0/s1
InChIKeyWKSPDPRCKJETQU-NRFANRHFSA-N
MW419.66 g/mol
LogP6.51
Rot. Bonds17

About (2S)-2-(3-heptadecyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboximidamide

(2S)-2-(3-heptadecyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboximidamide (PubChem CID 129286703) has the molecular formula C24H45N5O and a molecular weight of 419.66 g/mol. Its IUPAC name is (2S)-2-(3-heptadecyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(2S)-2-(3-heptadecyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboximidamide
PubChem CID129286703
Molecular FormulaC24H45N5O
Molecular Weight419.66 g/mol
Exact Mass419.36
IUPAC Name(2S)-2-(3-heptadecyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC[C@H]1c1nc(CCCCCCCCCCCCCCCCC)no1
InChIInChI=1S/C24H45N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-27-23(30-28-22)21-18-17-20-29(21)24(25)26/h21H,2-20H2,1H3,(H3,25,26)/t21-/m0/s1
InChIKeyWKSPDPRCKJETQU-NRFANRHFSA-N
XLogP6.51
TPSA92.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.66
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[3-(4-tetradecylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 122192897
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-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboximidamide
CID 123915367
2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 131981370
2-[3-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 131981269
(2S)-N-butyl-2-(3-butyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
CID 51984767
(2S)-2-[3-(3-methyl-4-octoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carboximidamide
CID 145056872
(2S,3S)-3-hydroxy-2-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 118734397
(2S)-2-[3-(1H-indol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 145378581
2-[3-[4-(4-cyclohexylbutyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 155353241
(2S)-2-[3-[6-(2-methylpropoxy)naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 121266278

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-heptadecyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboximidamide?
The IUPAC name of (2S)-2-(3-heptadecyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboximidamide (CID 129286703) is (2S)-2-(3-heptadecyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for (2S)-2-(3-heptadecyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboximidamide?
The canonical SMILES for (2S)-2-(3-heptadecyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CCC[C@H]1c1nc(CCCCCCCCCCCCCCCCC)no1.
What is the InChIKey of (2S)-2-(3-heptadecyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboximidamide?
The InChIKey is WKSPDPRCKJETQU-NRFANRHFSA-N. The full InChI is InChI=1S/C24H45N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-27-23(30-28-22)21-18-17-20-29(21)24(25)26/h21H,2-20H2,1H3,(H3,25,26)/t21-/m0/s1.
What are the key properties of (2S)-2-(3-heptadecyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboximidamide?
(2S)-2-(3-heptadecyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboximidamide has a molecular weight of 419.66 g/mol, XLogP of 6.51, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-heptadecyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 129286703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).