1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxylic acid;1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]-N-methylazetidine-3-carboxamide

C37H45F2N5O7S2 — CID 163512228

IUPAC1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxylic acid;1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]-N-methylazetidine-3-carboxamide
SMILESCNC(=O)C1CN(CCCCCCC(=O)c2cc(-c3ccc(F)s3)on2)C1.O=C(CCCCCCN1CC(C(=O)O)C1)c1cc(-c2ccc(F)s2)on1
InChIInChI=1S/C19H24FN3O3S.C18H21FN2O4S/c1-21-19(25)13-11-23(12-13)9-5-3-2-4-6-15(24)14-10-16(26-22-14)17-7-8-18(20)27-17;19-17-7-6-16(26-17)15-9-13(20-25-15)14(22)5-3-1-2-4-8-21-10-12(11-21)18(23)24/h7-8,10,13H,2-6,9,11-12H2,1H3,(H,21,25);6-7,9,12H,1-5,8,10-11H2,(H,23,24)
InChIKeyDDQDEVSOQOMTAX-UHFFFAOYSA-N
MW773.92 g/mol
LogP7.05
Rot. Bonds20

About 1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxylic acid;1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]-N-methylazetidine-3-carboxamide

1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxylic acid;1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]-N-methylazetidine-3-carboxamide (PubChem CID 163512228) has the molecular formula C37H45F2N5O7S2 and a molecular weight of 773.92 g/mol. Its IUPAC name is 1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxylic acid;1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]-N-methylazetidine-3-carboxamide.

Molecular Properties

Compound Name1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxylic acid;1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]-N-methylazetidine-3-carboxamide
PubChem CID163512228
Molecular FormulaC37H45F2N5O7S2
Molecular Weight773.92 g/mol
Exact Mass773.27
IUPAC Name1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxylic acid;1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]-N-methylazetidine-3-carboxamide
SMILESCNC(=O)C1CN(CCCCCCC(=O)c2cc(-c3ccc(F)s3)on2)C1.O=C(CCCCCCN1CC(C(=O)O)C1)c1cc(-c2ccc(F)s2)on1
InChIInChI=1S/C19H24FN3O3S.C18H21FN2O4S/c1-21-19(25)13-11-23(12-13)9-5-3-2-4-6-15(24)14-10-16(26-22-14)17-7-8-18(20)27-17;19-17-7-6-16(26-17)15-9-13(20-25-15)14(22)5-3-1-2-4-8-21-10-12(11-21)18(23)24/h7-8,10,13H,2-6,9,11-12H2,1H3,(H,21,25);6-7,9,12H,1-5,8,10-11H2,(H,23,24)
InChIKeyDDQDEVSOQOMTAX-UHFFFAOYSA-N
XLogP7.05
TPSA159.08 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.92
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxylic acid;1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]-N-methylazetidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxylic acid;1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]-N-methylazetidine-3-carboxamide?
The IUPAC name of 1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxylic acid;1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]-N-methylazetidine-3-carboxamide (CID 163512228) is 1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxylic acid;1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]-N-methylazetidine-3-carboxamide.
What is the SMILES notation for 1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxylic acid;1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]-N-methylazetidine-3-carboxamide?
The canonical SMILES for 1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxylic acid;1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]-N-methylazetidine-3-carboxamide is CNC(=O)C1CN(CCCCCCC(=O)c2cc(-c3ccc(F)s3)on2)C1.O=C(CCCCCCN1CC(C(=O)O)C1)c1cc(-c2ccc(F)s2)on1.
What is the InChIKey of 1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxylic acid;1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]-N-methylazetidine-3-carboxamide?
The InChIKey is DDQDEVSOQOMTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O3S.C18H21FN2O4S/c1-21-19(25)13-11-23(12-13)9-5-3-2-4-6-15(24)14-10-16(26-22-14)17-7-8-18(20)27-17;19-17-7-6-16(26-17)15-9-13(20-25-15)14(22)5-3-1-2-4-8-21-10-12(11-21)18(23)24/h7-8,10,13H,2-6,9,11-12H2,1H3,(H,21,25);6-7,9,12H,1-5,8,10-11H2,(H,23,24).
What are the key properties of 1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxylic acid;1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]-N-methylazetidine-3-carboxamide?
1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxylic acid;1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]-N-methylazetidine-3-carboxamide has a molecular weight of 773.92 g/mol, XLogP of 7.05, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxylic acid;1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]-N-methylazetidine-3-carboxamide is sourced from PubChem (CID 163512228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).