5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]-N-(oxetan-2-ylmethyl)thiophene-2-carboxamide

C28H32N4O3S — CID 156907323

IUPAC5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]-N-(oxetan-2-ylmethyl)thiophene-2-carboxamide
SMILESCc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(C(=O)NCC3CCO3)s2)c1
InChIInChI=1S/C28H32N4O3S/c1-17-6-7-21(32-22-14-29-15-22)13-24(17)27(33)31-18(2)19-4-3-5-20(12-19)25-8-9-26(36-25)28(34)30-16-23-10-11-35-23/h3-9,12-13,18,22-23,29,32H,10-11,14-16H2,1-2H3,(H,30,34)(H,31,33)/t18-,23?/m1/s1
InChIKeyYGALISXJEIZOHZ-FKSKYRLFSA-N
MW504.66 g/mol
LogP4.12
Rot. Bonds9

About 5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]-N-(oxetan-2-ylmethyl)thiophene-2-carboxamide

5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]-N-(oxetan-2-ylmethyl)thiophene-2-carboxamide (PubChem CID 156907323) has the molecular formula C28H32N4O3S and a molecular weight of 504.66 g/mol. Its IUPAC name is 5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]-N-(oxetan-2-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]-N-(oxetan-2-ylmethyl)thiophene-2-carboxamide
PubChem CID156907323
Molecular FormulaC28H32N4O3S
Molecular Weight504.66 g/mol
Exact Mass504.22
IUPAC Name5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]-N-(oxetan-2-ylmethyl)thiophene-2-carboxamide
SMILESCc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(C(=O)NCC3CCO3)s2)c1
InChIInChI=1S/C28H32N4O3S/c1-17-6-7-21(32-22-14-29-15-22)13-24(17)27(33)31-18(2)19-4-3-5-20(12-19)25-8-9-26(36-25)28(34)30-16-23-10-11-35-23/h3-9,12-13,18,22-23,29,32H,10-11,14-16H2,1-2H3,(H,30,34)(H,31,33)/t18-,23?/m1/s1
InChIKeyYGALISXJEIZOHZ-FKSKYRLFSA-N
XLogP4.12
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.66
LogP ≤ 54.12
H-Bond Donors ≤ 54
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, 81
CID 156907324
SARS-CoV-2 PLpro Inhibitor, 84
CID 156907327
SARS-CoV-2 PLpro Inhibitor, 87
CID 156907329
SARS-CoV-2 PLpro Inhibitor, 88
CID 156907330

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]-N-(oxetan-2-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of 5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]-N-(oxetan-2-ylmethyl)thiophene-2-carboxamide (CID 156907323) is 5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]-N-(oxetan-2-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]-N-(oxetan-2-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]-N-(oxetan-2-ylmethyl)thiophene-2-carboxamide is Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(C(=O)NCC3CCO3)s2)c1.
What is the InChIKey of 5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]-N-(oxetan-2-ylmethyl)thiophene-2-carboxamide?
The InChIKey is YGALISXJEIZOHZ-FKSKYRLFSA-N. The full InChI is InChI=1S/C28H32N4O3S/c1-17-6-7-21(32-22-14-29-15-22)13-24(17)27(33)31-18(2)19-4-3-5-20(12-19)25-8-9-26(36-25)28(34)30-16-23-10-11-35-23/h3-9,12-13,18,22-23,29,32H,10-11,14-16H2,1-2H3,(H,30,34)(H,31,33)/t18-,23?/m1/s1.
What are the key properties of 5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]-N-(oxetan-2-ylmethyl)thiophene-2-carboxamide?
5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]-N-(oxetan-2-ylmethyl)thiophene-2-carboxamide has a molecular weight of 504.66 g/mol, XLogP of 4.12, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]-N-(oxetan-2-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 156907323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).