5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]benzamide

C28H34N4OS — CID 155801618

IUPAC5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]benzamide
SMILESCc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN3CCCC3)s2)c1
InChIInChI=1S/C28H34N4OS/c1-19-8-9-23(31-24-16-29-17-24)15-26(19)28(33)30-20(2)21-6-5-7-22(14-21)27-11-10-25(34-27)18-32-12-3-4-13-32/h5-11,14-15,20,24,29,31H,3-4,12-13,16-18H2,1-2H3,(H,30,33)/t20-/m1/s1
InChIKeyZTKSBNLNPMUGBL-HXUWFJFHSA-N
MW474.67 g/mol
LogP5.19
Rot. Bonds8

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

5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]benzamide (PubChem CID 155801618) has the molecular formula C28H34N4OS and a molecular weight of 474.67 g/mol. Its IUPAC name is 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]benzamide.

Molecular Properties

Compound Name5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]benzamide
PubChem CID155801618
Molecular FormulaC28H34N4OS
Molecular Weight474.67 g/mol
Exact Mass474.25
IUPAC Name5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]benzamide
SMILESCc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN3CCCC3)s2)c1
InChIInChI=1S/C28H34N4OS/c1-19-8-9-23(31-24-16-29-17-24)15-26(19)28(33)30-20(2)21-6-5-7-22(14-21)27-11-10-25(34-27)18-32-12-3-4-13-32/h5-11,14-15,20,24,29,31H,3-4,12-13,16-18H2,1-2H3,(H,30,33)/t20-/m1/s1
InChIKeyZTKSBNLNPMUGBL-HXUWFJFHSA-N
XLogP5.19
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.67
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]benzamide?
The IUPAC name of 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]benzamide (CID 155801618) is 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]benzamide.
What is the SMILES notation for 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]benzamide?
The canonical SMILES for 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]benzamide is Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN3CCCC3)s2)c1.
What is the InChIKey of 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]benzamide?
The InChIKey is ZTKSBNLNPMUGBL-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H34N4OS/c1-19-8-9-23(31-24-16-29-17-24)15-26(19)28(33)30-20(2)21-6-5-7-22(14-21)27-11-10-25(34-27)18-32-12-3-4-13-32/h5-11,14-15,20,24,29,31H,3-4,12-13,16-18H2,1-2H3,(H,30,33)/t20-/m1/s1.
What are the key properties of 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]benzamide?
5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]benzamide has a molecular weight of 474.67 g/mol, XLogP of 5.19, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]benzamide is sourced from PubChem (CID 155801618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).