3-[3-[6-(3-tert-butylanilino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide

C22H27N7O — CID 155013108

IUPAC3-[3-[6-(3-tert-butylanilino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC(c2nc(-c3ccc(Nc4cccc(C(C)(C)C)c4)nc3)no2)C1
InChIInChI=1S/C22H27N7O/c1-22(2,3)16-5-4-6-17(11-16)26-18-8-7-14(12-25-18)19-27-20(30-28-19)15-9-10-29(13-15)21(23)24/h4-8,11-12,15H,9-10,13H2,1-3H3,(H3,23,24)(H,25,26)
InChIKeyWZDXRBGSRMERKD-UHFFFAOYSA-N
MW405.51 g/mol
LogP3.86
Rot. Bonds4

About 3-[3-[6-(3-tert-butylanilino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide

3-[3-[6-(3-tert-butylanilino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide (PubChem CID 155013108) has the molecular formula C22H27N7O and a molecular weight of 405.51 g/mol. Its IUPAC name is 3-[3-[6-(3-tert-butylanilino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name3-[3-[6-(3-tert-butylanilino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
PubChem CID155013108
Molecular FormulaC22H27N7O
Molecular Weight405.51 g/mol
Exact Mass405.23
IUPAC Name3-[3-[6-(3-tert-butylanilino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC(c2nc(-c3ccc(Nc4cccc(C(C)(C)C)c4)nc3)no2)C1
InChIInChI=1S/C22H27N7O/c1-22(2,3)16-5-4-6-17(11-16)26-18-8-7-14(12-25-18)19-27-20(30-28-19)15-9-10-29(13-15)21(23)24/h4-8,11-12,15H,9-10,13H2,1-3H3,(H3,23,24)(H,25,26)
InChIKeyWZDXRBGSRMERKD-UHFFFAOYSA-N
XLogP3.86
TPSA116.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 53.86
H-Bond Donors ≤ 53
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

3-[3-[6-(octylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 155012797
(3R)-3-[3-[6-[3-fluoro-4-(trifluoromethoxy)anilino]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboximidamide;hydrochloride
CID 155012955
(3R)-3-[3-[4-[(E)-N-[(4-tert-butylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 155013026
3-[3-[4-[N-[(4-tert-butylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 155013027
(3R)-3-[3-[4-[(E)-5-methoxypent-2-en-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 154660997
3-[3-[4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 155012856
(3R)-3-[3-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 154661030
(3R)-3-[3-[4-[(Z)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 155013166
(3R)-3-[3-[4-[(Z)-C-methyl-N-pentoxycarbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 155012808
3-[3-[4-[(E)-but-2-en-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;1-(methoxymethyl)-4-(trifluoromethyl)benzene
CID 154660923
3-[3-[4-[C-methyl-N-(4-phenylbutoxy)carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 155012866
4-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid
CID 67253358

Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-(3-tert-butylanilino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
The IUPAC name of 3-[3-[6-(3-tert-butylanilino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide (CID 155013108) is 3-[3-[6-(3-tert-butylanilino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for 3-[3-[6-(3-tert-butylanilino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
The canonical SMILES for 3-[3-[6-(3-tert-butylanilino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CCC(c2nc(-c3ccc(Nc4cccc(C(C)(C)C)c4)nc3)no2)C1.
What is the InChIKey of 3-[3-[6-(3-tert-butylanilino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
The InChIKey is WZDXRBGSRMERKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O/c1-22(2,3)16-5-4-6-17(11-16)26-18-8-7-14(12-25-18)19-27-20(30-28-19)15-9-10-29(13-15)21(23)24/h4-8,11-12,15H,9-10,13H2,1-3H3,(H3,23,24)(H,25,26).
What are the key properties of 3-[3-[6-(3-tert-butylanilino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
3-[3-[6-(3-tert-butylanilino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide has a molecular weight of 405.51 g/mol, XLogP of 3.86, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-(3-tert-butylanilino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 155013108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).