azane;1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxamide;methanol;methyl 1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxylate;hydrate

C38H54F2N6O9S2 — CID 163867797

IUPACazane;1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxamide;methanol;methyl 1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxylate;hydrate
SMILESCO.COC(=O)C1CN(CCCCCCC(=O)c2cc(-c3ccc(F)s3)on2)C1.N.NC(=O)C1CN(CCCCCCC(=O)c2cc(-c3ccc(F)s3)on2)C1.O
InChIInChI=1S/C19H23FN2O4S.C18H22FN3O3S.CH4O.H3N.H2O/c1-25-19(24)13-11-22(12-13)9-5-3-2-4-6-15(23)14-10-16(26-21-14)17-7-8-18(20)27-17;19-17-7-6-16(26-17)15-9-13(21-25-15)14(23)5-3-1-2-4-8-22-10-12(11-22)18(20)24;1-2;;/h7-8,10,13H,2-6,9,11-12H2,1H3;6-7,9,12H,1-5,8,10-11H2,(H2,20,24);2H,1H3;1H3;1H2
InChIKeyVEAISOGQDJHAGI-UHFFFAOYSA-N
MW841.01 g/mol
LogP5.82
Rot. Bonds20

About azane;1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxamide;methanol;methyl 1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxylate;hydrate

azane;1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxamide;methanol;methyl 1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxylate;hydrate (PubChem CID 163867797) has the molecular formula C38H54F2N6O9S2 and a molecular weight of 841.01 g/mol. Its IUPAC name is azane;1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxamide;methanol;methyl 1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxylate;hydrate.

Molecular Properties

Compound Nameazane;1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxamide;methanol;methyl 1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxylate;hydrate
PubChem CID163867797
Molecular FormulaC38H54F2N6O9S2
Molecular Weight841.01 g/mol
Exact Mass840.34
IUPAC Nameazane;1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxamide;methanol;methyl 1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxylate;hydrate
SMILESCO.COC(=O)C1CN(CCCCCCC(=O)c2cc(-c3ccc(F)s3)on2)C1.N.NC(=O)C1CN(CCCCCCC(=O)c2cc(-c3ccc(F)s3)on2)C1.O
InChIInChI=1S/C19H23FN2O4S.C18H22FN3O3S.CH4O.H3N.H2O/c1-25-19(24)13-11-22(12-13)9-5-3-2-4-6-15(23)14-10-16(26-21-14)17-7-8-18(20)27-17;19-17-7-6-16(26-17)15-9-13(21-25-15)14(23)5-3-1-2-4-8-22-10-12(11-22)18(20)24;1-2;;/h7-8,10,13H,2-6,9,11-12H2,1H3;6-7,9,12H,1-5,8,10-11H2,(H2,20,24);2H,1H3;1H3;1H2
InChIKeyVEAISOGQDJHAGI-UHFFFAOYSA-N
XLogP5.82
TPSA248.80 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.01
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze azane;1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxamide;methanol;methyl 1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxylate;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of azane;1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxamide;methanol;methyl 1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxylate;hydrate?
The IUPAC name of azane;1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxamide;methanol;methyl 1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxylate;hydrate (CID 163867797) is azane;1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxamide;methanol;methyl 1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxylate;hydrate.
What is the SMILES notation for azane;1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxamide;methanol;methyl 1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxylate;hydrate?
The canonical SMILES for azane;1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxamide;methanol;methyl 1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxylate;hydrate is CO.COC(=O)C1CN(CCCCCCC(=O)c2cc(-c3ccc(F)s3)on2)C1.N.NC(=O)C1CN(CCCCCCC(=O)c2cc(-c3ccc(F)s3)on2)C1.O.
What is the InChIKey of azane;1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxamide;methanol;methyl 1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxylate;hydrate?
The InChIKey is VEAISOGQDJHAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O4S.C18H22FN3O3S.CH4O.H3N.H2O/c1-25-19(24)13-11-22(12-13)9-5-3-2-4-6-15(23)14-10-16(26-21-14)17-7-8-18(20)27-17;19-17-7-6-16(26-17)15-9-13(21-25-15)14(23)5-3-1-2-4-8-22-10-12(11-22)18(20)24;1-2;;/h7-8,10,13H,2-6,9,11-12H2,1H3;6-7,9,12H,1-5,8,10-11H2,(H2,20,24);2H,1H3;1H3;1H2.
What are the key properties of azane;1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxamide;methanol;methyl 1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxylate;hydrate?
azane;1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxamide;methanol;methyl 1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxylate;hydrate has a molecular weight of 841.01 g/mol, XLogP of 5.82, 20 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxamide;methanol;methyl 1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxylate;hydrate is sourced from PubChem (CID 163867797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).