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

C30H39N5OS — CID 156907315

IUPAC5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[(1-methylpiperidin-4-yl)amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide
SMILESCc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CNC3CCN(C)CC3)s2)c1
InChIInChI=1S/C30H39N5OS/c1-20-7-8-25(34-26-17-31-18-26)16-28(20)30(36)33-21(2)22-5-4-6-23(15-22)29-10-9-27(37-29)19-32-24-11-13-35(3)14-12-24/h4-10,15-16,21,24,26,31-32,34H,11-14,17-19H2,1-3H3,(H,33,36)/t21-/m1/s1
InChIKeyPEWBNHRXKXFYKA-OAQYLSRUSA-N
MW517.74 g/mol
LogP4.78
Rot. Bonds9

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

5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[(1-methylpiperidin-4-yl)amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide (PubChem CID 156907315) 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-[[(1-methylpiperidin-4-yl)amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide.

Molecular Properties

Compound Name5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[(1-methylpiperidin-4-yl)amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide
PubChem CID156907315
Molecular FormulaC30H39N5OS
Molecular Weight517.74 g/mol
Exact Mass517.29
IUPAC Name5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[(1-methylpiperidin-4-yl)amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide
SMILESCc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CNC3CCN(C)CC3)s2)c1
InChIInChI=1S/C30H39N5OS/c1-20-7-8-25(34-26-17-31-18-26)16-28(20)30(36)33-21(2)22-5-4-6-23(15-22)29-10-9-27(37-29)19-32-24-11-13-35(3)14-12-24/h4-10,15-16,21,24,26,31-32,34H,11-14,17-19H2,1-3H3,(H,33,36)/t21-/m1/s1
InChIKeyPEWBNHRXKXFYKA-OAQYLSRUSA-N
XLogP4.78
TPSA68.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.74
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[(1-methylpiperidin-4-yl)amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide?
The IUPAC name of 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[(1-methylpiperidin-4-yl)amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide (CID 156907315) is 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[(1-methylpiperidin-4-yl)amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide.
What is the SMILES notation for 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[(1-methylpiperidin-4-yl)amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide?
The canonical SMILES for 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[(1-methylpiperidin-4-yl)amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide is Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CNC3CCN(C)CC3)s2)c1.
What is the InChIKey of 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[(1-methylpiperidin-4-yl)amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide?
The InChIKey is PEWBNHRXKXFYKA-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H39N5OS/c1-20-7-8-25(34-26-17-31-18-26)16-28(20)30(36)33-21(2)22-5-4-6-23(15-22)29-10-9-27(37-29)19-32-24-11-13-35(3)14-12-24/h4-10,15-16,21,24,26,31-32,34H,11-14,17-19H2,1-3H3,(H,33,36)/t21-/m1/s1.
What are the key properties of 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[(1-methylpiperidin-4-yl)amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide?
5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[(1-methylpiperidin-4-yl)amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide has a molecular weight of 517.74 g/mol, XLogP of 4.78, 9 rotatable bonds, 4 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-[[(1-methylpiperidin-4-yl)amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide is sourced from PubChem (CID 156907315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).