5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[(piperidin-4-ylmethylamino)methyl]thiophen-2-yl]phenyl]ethyl]benzamide

C30H39N5OS — CID 156907316

About 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[(piperidin-4-ylmethylamino)methyl]thiophen-2-yl]phenyl]ethyl]benzamide

5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[(piperidin-4-ylmethylamino)methyl]thiophen-2-yl]phenyl]ethyl]benzamide (PubChem CID 156907316) has the molecular formula C30H39N5OS and a molecular weight of 517.74 g/mol. Its IUPAC name is 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[(piperidin-4-ylmethylamino)methyl]thiophen-2-yl]phenyl]ethyl]benzamide.

Molecular Properties

• Compound Name: 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[(piperidin-4-ylmethylamino)methyl]thiophen-2-yl]phenyl]ethyl]benzamide
• PubChem CID: 156907316
• Molecular Formula: C30H39N5OS
• Molecular Weight: 517.74 g/mol
• Exact Mass: 517.29
• IUPAC Name: 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[(piperidin-4-ylmethylamino)methyl]thiophen-2-yl]phenyl]ethyl]benzamide
• SMILES: Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CNCC3CCNCC3)s2)c1
• InChI: InChI=1S/C30H39N5OS/c1-20-6-7-25(35-26-17-33-18-26)15-28(20)30(36)34-21(2)23-4-3-5-24(14-23)29-9-8-27(37-29)19-32-16-22-10-12-31-13-11-22/h3-9,14-15,21-22,26,31-33,35H,10-13,16-19H2,1-2H3,(H,34,36)/t21-/m1/s1
• InChIKey: GEXHQXMZXYXJPR-OAQYLSRUSA-N
• XLogP: 4.69
• TPSA: 77.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.74
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[(piperidin-4-ylmethylamino)methyl]thiophen-2-yl]phenyl]ethyl]benzamide?

The IUPAC name of 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[(piperidin-4-ylmethylamino)methyl]thiophen-2-yl]phenyl]ethyl]benzamide (CID 156907316) is 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[(piperidin-4-ylmethylamino)methyl]thiophen-2-yl]phenyl]ethyl]benzamide.

What is the SMILES notation for 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[(piperidin-4-ylmethylamino)methyl]thiophen-2-yl]phenyl]ethyl]benzamide?

The canonical SMILES for 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[(piperidin-4-ylmethylamino)methyl]thiophen-2-yl]phenyl]ethyl]benzamide is Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CNCC3CCNCC3)s2)c1.

What is the InChIKey of 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[(piperidin-4-ylmethylamino)methyl]thiophen-2-yl]phenyl]ethyl]benzamide?

The InChIKey is GEXHQXMZXYXJPR-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H39N5OS/c1-20-6-7-25(35-26-17-33-18-26)15-28(20)30(36)34-21(2)23-4-3-5-24(14-23)29-9-8-27(37-29)19-32-16-22-10-12-31-13-11-22/h3-9,14-15,21-22,26,31-33,35H,10-13,16-19H2,1-2H3,(H,34,36)/t21-/m1/s1.

What are the key properties of 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[(piperidin-4-ylmethylamino)methyl]thiophen-2-yl]phenyl]ethyl]benzamide?

5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[(piperidin-4-ylmethylamino)methyl]thiophen-2-yl]phenyl]ethyl]benzamide has a molecular weight of 517.74 g/mol, XLogP of 4.69, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[(piperidin-4-ylmethylamino)methyl]thiophen-2-yl]phenyl]ethyl]benzamide is sourced from PubChem (CID 156907316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).