5-tert-butyl-N-[[4-[(Z)-1-[2-[5-(1,2-dihydroxyethyl)-2-pyridinyl]-4-(methylideneamino)-1H-imidazol-5-yl]prop-1-enyl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

C28H30FN7O4 — CID 139356562

IUPAC5-tert-butyl-N-[[4-[(Z)-1-[2-[5-(1,2-dihydroxyethyl)-2-pyridinyl]-4-(methylideneamino)-1H-imidazol-5-yl]prop-1-enyl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESC=Nc1nc(-c2ccc(C(O)CO)cn2)[nH]c1/C(=C\C)c1ccc(CNC(=O)c2noc(C(C)(C)C)n2)c(F)c1
InChIInChI=1S/C28H30FN7O4/c1-6-18(22-24(30-5)34-23(33-22)20-10-9-17(13-31-20)21(38)14-37)15-7-8-16(19(29)11-15)12-32-26(39)25-35-27(40-36-25)28(2,3)4/h6-11,13,21,37-38H,5,12,14H2,1-4H3,(H,32,39)(H,33,34)/b18-6-
InChIKeyWXFQJNCCLBDFFI-FXBPXSCXSA-N
MW547.59 g/mol
LogP4.03
Rot. Bonds9

About 5-tert-butyl-N-[[4-[(Z)-1-[2-[5-(1,2-dihydroxyethyl)-2-pyridinyl]-4-(methylideneamino)-1H-imidazol-5-yl]prop-1-enyl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

5-tert-butyl-N-[[4-[(Z)-1-[2-[5-(1,2-dihydroxyethyl)-2-pyridinyl]-4-(methylideneamino)-1H-imidazol-5-yl]prop-1-enyl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 139356562) has the molecular formula C28H30FN7O4 and a molecular weight of 547.59 g/mol. Its IUPAC name is 5-tert-butyl-N-[[4-[(Z)-1-[2-[5-(1,2-dihydroxyethyl)-2-pyridinyl]-4-(methylideneamino)-1H-imidazol-5-yl]prop-1-enyl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[[4-[(Z)-1-[2-[5-(1,2-dihydroxyethyl)-2-pyridinyl]-4-(methylideneamino)-1H-imidazol-5-yl]prop-1-enyl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID139356562
Molecular FormulaC28H30FN7O4
Molecular Weight547.59 g/mol
Exact Mass547.23
IUPAC Name5-tert-butyl-N-[[4-[(Z)-1-[2-[5-(1,2-dihydroxyethyl)-2-pyridinyl]-4-(methylideneamino)-1H-imidazol-5-yl]prop-1-enyl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESC=Nc1nc(-c2ccc(C(O)CO)cn2)[nH]c1/C(=C\C)c1ccc(CNC(=O)c2noc(C(C)(C)C)n2)c(F)c1
InChIInChI=1S/C28H30FN7O4/c1-6-18(22-24(30-5)34-23(33-22)20-10-9-17(13-31-20)21(38)14-37)15-7-8-16(19(29)11-15)12-32-26(39)25-35-27(40-36-25)28(2,3)4/h6-11,13,21,37-38H,5,12,14H2,1-4H3,(H,32,39)(H,33,34)/b18-6-
InChIKeyWXFQJNCCLBDFFI-FXBPXSCXSA-N
XLogP4.03
TPSA162.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.59
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[[4-[(Z)-1-[2-[5-(1,2-dihydroxyethyl)-2-pyridinyl]-4-(methylideneamino)-1H-imidazol-5-yl]prop-1-enyl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[[4-[(Z)-1-[2-[5-(1,2-dihydroxyethyl)-2-pyridinyl]-4-(methylideneamino)-1H-imidazol-5-yl]prop-1-enyl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (CID 139356562) is 5-tert-butyl-N-[[4-[(Z)-1-[2-[5-(1,2-dihydroxyethyl)-2-pyridinyl]-4-(methylideneamino)-1H-imidazol-5-yl]prop-1-enyl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[[4-[(Z)-1-[2-[5-(1,2-dihydroxyethyl)-2-pyridinyl]-4-(methylideneamino)-1H-imidazol-5-yl]prop-1-enyl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[[4-[(Z)-1-[2-[5-(1,2-dihydroxyethyl)-2-pyridinyl]-4-(methylideneamino)-1H-imidazol-5-yl]prop-1-enyl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is C=Nc1nc(-c2ccc(C(O)CO)cn2)[nH]c1/C(=C\C)c1ccc(CNC(=O)c2noc(C(C)(C)C)n2)c(F)c1.
What is the InChIKey of 5-tert-butyl-N-[[4-[(Z)-1-[2-[5-(1,2-dihydroxyethyl)-2-pyridinyl]-4-(methylideneamino)-1H-imidazol-5-yl]prop-1-enyl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is WXFQJNCCLBDFFI-FXBPXSCXSA-N. The full InChI is InChI=1S/C28H30FN7O4/c1-6-18(22-24(30-5)34-23(33-22)20-10-9-17(13-31-20)21(38)14-37)15-7-8-16(19(29)11-15)12-32-26(39)25-35-27(40-36-25)28(2,3)4/h6-11,13,21,37-38H,5,12,14H2,1-4H3,(H,32,39)(H,33,34)/b18-6-.
What are the key properties of 5-tert-butyl-N-[[4-[(Z)-1-[2-[5-(1,2-dihydroxyethyl)-2-pyridinyl]-4-(methylideneamino)-1H-imidazol-5-yl]prop-1-enyl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
5-tert-butyl-N-[[4-[(Z)-1-[2-[5-(1,2-dihydroxyethyl)-2-pyridinyl]-4-(methylideneamino)-1H-imidazol-5-yl]prop-1-enyl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 547.59 g/mol, XLogP of 4.03, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[[4-[(Z)-1-[2-[5-(1,2-dihydroxyethyl)-2-pyridinyl]-4-(methylideneamino)-1H-imidazol-5-yl]prop-1-enyl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 139356562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).