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

C28H34N4O2S — CID 156907314

IUPAC5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-(morpholin-4-ylmethyl)thiophen-2-yl]phenyl]ethyl]benzamide
SMILESCc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN3CCOCC3)s2)c1
InChIInChI=1S/C28H34N4O2S/c1-19-6-7-23(31-24-16-29-17-24)15-26(19)28(33)30-20(2)21-4-3-5-22(14-21)27-9-8-25(35-27)18-32-10-12-34-13-11-32/h3-9,14-15,20,24,29,31H,10-13,16-18H2,1-2H3,(H,30,33)/t20-/m1/s1
InChIKeyNENXLTIJMAMZOM-HXUWFJFHSA-N
MW490.67 g/mol
LogP4.43
Rot. Bonds8

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

5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-(morpholin-4-ylmethyl)thiophen-2-yl]phenyl]ethyl]benzamide (PubChem CID 156907314) has the molecular formula C28H34N4O2S and a molecular weight of 490.67 g/mol. Its IUPAC name is 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-(morpholin-4-ylmethyl)thiophen-2-yl]phenyl]ethyl]benzamide.

Molecular Properties

Compound Name5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-(morpholin-4-ylmethyl)thiophen-2-yl]phenyl]ethyl]benzamide
PubChem CID156907314
Molecular FormulaC28H34N4O2S
Molecular Weight490.67 g/mol
Exact Mass490.24
IUPAC Name5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-(morpholin-4-ylmethyl)thiophen-2-yl]phenyl]ethyl]benzamide
SMILESCc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN3CCOCC3)s2)c1
InChIInChI=1S/C28H34N4O2S/c1-19-6-7-23(31-24-16-29-17-24)15-26(19)28(33)30-20(2)21-4-3-5-22(14-21)27-9-8-25(35-27)18-32-10-12-34-13-11-32/h3-9,14-15,20,24,29,31H,10-13,16-18H2,1-2H3,(H,30,33)/t20-/m1/s1
InChIKeyNENXLTIJMAMZOM-HXUWFJFHSA-N
XLogP4.43
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.67
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

CID 155801617
CID 155801617
5-[(azetidin-3-yl)amino]-2-methyl-N-[(1R)-1-(3-{5-[(pyrrolidin-1-yl)methyl]thiophen-2-yl}phenyl)ethyl]benzamide
CID 155801618
5-[(azetidin-3-yl)amino]-N-[(1R)-1-{3-[5-({[(1R,3S)-3-hydroxycyclopentyl]amino}methyl)thiophen-2-yl]phenyl}ethyl]-2-methylbenzamide
CID 155801621
N-[(1R)-1-(3-{5-[(acetylamino)methyl]thiophen-2-yl}phenyl)ethyl]-5-[(azetidin-3-yl)amino]-2-methylbenzamide
CID 155801622
5-(azetidin-3-ylamino)-2-methyl-~{N}-[(1~{R})-1-[3-[5-[[[(3~{R})-oxolan-3-yl]amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide
CID 155801623
SARS-CoV-2 PLpro Inhibitor, 65
CID 156907310
SARS-CoV-2-IN-95
CID 156907317
SARS-CoV-2 PLpro Inhibitor, 76
CID 156907320
SARS-CoV-2 PLpro Inhibitor, 80
CID 156907323
SARS-CoV-2 PLpro Inhibitor, 81
CID 156907324
SARS-CoV-2 PLpro Inhibitor, 84
CID 156907327
SARS-CoV-2 PLpro Inhibitor, 87
CID 156907329

Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-(morpholin-4-ylmethyl)thiophen-2-yl]phenyl]ethyl]benzamide?
The IUPAC name of 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-(morpholin-4-ylmethyl)thiophen-2-yl]phenyl]ethyl]benzamide (CID 156907314) is 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-(morpholin-4-ylmethyl)thiophen-2-yl]phenyl]ethyl]benzamide.
What is the SMILES notation for 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-(morpholin-4-ylmethyl)thiophen-2-yl]phenyl]ethyl]benzamide?
The canonical SMILES for 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-(morpholin-4-ylmethyl)thiophen-2-yl]phenyl]ethyl]benzamide is Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN3CCOCC3)s2)c1.
What is the InChIKey of 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-(morpholin-4-ylmethyl)thiophen-2-yl]phenyl]ethyl]benzamide?
The InChIKey is NENXLTIJMAMZOM-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H34N4O2S/c1-19-6-7-23(31-24-16-29-17-24)15-26(19)28(33)30-20(2)21-4-3-5-22(14-21)27-9-8-25(35-27)18-32-10-12-34-13-11-32/h3-9,14-15,20,24,29,31H,10-13,16-18H2,1-2H3,(H,30,33)/t20-/m1/s1.
What are the key properties of 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-(morpholin-4-ylmethyl)thiophen-2-yl]phenyl]ethyl]benzamide?
5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-(morpholin-4-ylmethyl)thiophen-2-yl]phenyl]ethyl]benzamide has a molecular weight of 490.67 g/mol, XLogP of 4.43, 8 rotatable bonds, 3 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-(morpholin-4-ylmethyl)thiophen-2-yl]phenyl]ethyl]benzamide is sourced from PubChem (CID 156907314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).