5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-[[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]methyl]thiophen-2-yl]phenyl]ethyl]benzamide

C30H33N3O3S — CID 174237445

IUPAC5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-[[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]methyl]thiophen-2-yl]phenyl]ethyl]benzamide
SMILESCc1ccc(OC2CNC2)cc1C(=O)NC(C)c1cccc(-c2ccc(CN3C(=O)[C@@H]4CC[C@H]3C4)s2)c1
InChIInChI=1S/C30H33N3O3S/c1-18-6-9-24(36-25-15-31-16-25)14-27(18)29(34)32-19(2)20-4-3-5-21(12-20)28-11-10-26(37-28)17-33-23-8-7-22(13-23)30(33)35/h3-6,9-12,14,19,22-23,25,31H,7-8,13,15-17H2,1-2H3,(H,32,34)/t19?,22-,23+/m1/s1
InChIKeyNTPYVYOATNQFQQ-XDQLBQEWSA-N
MW515.68 g/mol
LogP5.08
Rot. Bonds8

About 5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-[[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]methyl]thiophen-2-yl]phenyl]ethyl]benzamide

5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-[[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]methyl]thiophen-2-yl]phenyl]ethyl]benzamide (PubChem CID 174237445) has the molecular formula C30H33N3O3S and a molecular weight of 515.68 g/mol. Its IUPAC name is 5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-[[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]methyl]thiophen-2-yl]phenyl]ethyl]benzamide.

Molecular Properties

Compound Name5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-[[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]methyl]thiophen-2-yl]phenyl]ethyl]benzamide
PubChem CID174237445
Molecular FormulaC30H33N3O3S
Molecular Weight515.68 g/mol
Exact Mass515.22
IUPAC Name5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-[[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]methyl]thiophen-2-yl]phenyl]ethyl]benzamide
SMILESCc1ccc(OC2CNC2)cc1C(=O)NC(C)c1cccc(-c2ccc(CN3C(=O)[C@@H]4CC[C@H]3C4)s2)c1
InChIInChI=1S/C30H33N3O3S/c1-18-6-9-24(36-25-15-31-16-25)14-27(18)29(34)32-19(2)20-4-3-5-21(12-20)28-11-10-26(37-28)17-33-23-8-7-22(13-23)30(33)35/h3-6,9-12,14,19,22-23,25,31H,7-8,13,15-17H2,1-2H3,(H,32,34)/t19?,22-,23+/m1/s1
InChIKeyNTPYVYOATNQFQQ-XDQLBQEWSA-N
XLogP5.08
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.68
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-[[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]methyl]thiophen-2-yl]phenyl]ethyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-[[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]methyl]thiophen-2-yl]phenyl]ethyl]benzamide?
The IUPAC name of 5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-[[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]methyl]thiophen-2-yl]phenyl]ethyl]benzamide (CID 174237445) is 5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-[[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]methyl]thiophen-2-yl]phenyl]ethyl]benzamide.
What is the SMILES notation for 5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-[[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]methyl]thiophen-2-yl]phenyl]ethyl]benzamide?
The canonical SMILES for 5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-[[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]methyl]thiophen-2-yl]phenyl]ethyl]benzamide is Cc1ccc(OC2CNC2)cc1C(=O)NC(C)c1cccc(-c2ccc(CN3C(=O)[C@@H]4CC[C@H]3C4)s2)c1.
What is the InChIKey of 5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-[[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]methyl]thiophen-2-yl]phenyl]ethyl]benzamide?
The InChIKey is NTPYVYOATNQFQQ-XDQLBQEWSA-N. The full InChI is InChI=1S/C30H33N3O3S/c1-18-6-9-24(36-25-15-31-16-25)14-27(18)29(34)32-19(2)20-4-3-5-21(12-20)28-11-10-26(37-28)17-33-23-8-7-22(13-23)30(33)35/h3-6,9-12,14,19,22-23,25,31H,7-8,13,15-17H2,1-2H3,(H,32,34)/t19?,22-,23+/m1/s1.
What are the key properties of 5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-[[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]methyl]thiophen-2-yl]phenyl]ethyl]benzamide?
5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-[[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]methyl]thiophen-2-yl]phenyl]ethyl]benzamide has a molecular weight of 515.68 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-[[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]methyl]thiophen-2-yl]phenyl]ethyl]benzamide is sourced from PubChem (CID 174237445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).