5-chloro-N-[[6-(4-methoxy-2-oxopiperidin-1-yl)-1-oxo-3,3a-dihydro-[1,3]oxazolo[4,3-b][1,3]benzoxazol-3-yl]methyl]thiophene-2-carboxamide

C21H20ClN3O6S — CID 130413912

IUPAC5-chloro-N-[[6-(4-methoxy-2-oxopiperidin-1-yl)-1-oxo-3,3a-dihydro-[1,3]oxazolo[4,3-b][1,3]benzoxazol-3-yl]methyl]thiophene-2-carboxamide
SMILESCOC1CCN(c2ccc3c(c2)OC2C(CNC(=O)c4ccc(Cl)s4)OC(=O)N32)C(=O)C1
InChIInChI=1S/C21H20ClN3O6S/c1-29-12-6-7-24(18(26)9-12)11-2-3-13-14(8-11)30-20-15(31-21(28)25(13)20)10-23-19(27)16-4-5-17(22)32-16/h2-5,8,12,15,20H,6-7,9-10H2,1H3,(H,23,27)
InChIKeyIKBOUGYOVZUPPA-UHFFFAOYSA-N
MW477.93 g/mol
LogP3.02
Rot. Bonds5

About 5-chloro-N-[[6-(4-methoxy-2-oxopiperidin-1-yl)-1-oxo-3,3a-dihydro-[1,3]oxazolo[4,3-b][1,3]benzoxazol-3-yl]methyl]thiophene-2-carboxamide

5-chloro-N-[[6-(4-methoxy-2-oxopiperidin-1-yl)-1-oxo-3,3a-dihydro-[1,3]oxazolo[4,3-b][1,3]benzoxazol-3-yl]methyl]thiophene-2-carboxamide (PubChem CID 130413912) has the molecular formula C21H20ClN3O6S and a molecular weight of 477.93 g/mol. Its IUPAC name is 5-chloro-N-[[6-(4-methoxy-2-oxopiperidin-1-yl)-1-oxo-3,3a-dihydro-[1,3]oxazolo[4,3-b][1,3]benzoxazol-3-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[[6-(4-methoxy-2-oxopiperidin-1-yl)-1-oxo-3,3a-dihydro-[1,3]oxazolo[4,3-b][1,3]benzoxazol-3-yl]methyl]thiophene-2-carboxamide
PubChem CID130413912
Molecular FormulaC21H20ClN3O6S
Molecular Weight477.93 g/mol
Exact Mass477.08
IUPAC Name5-chloro-N-[[6-(4-methoxy-2-oxopiperidin-1-yl)-1-oxo-3,3a-dihydro-[1,3]oxazolo[4,3-b][1,3]benzoxazol-3-yl]methyl]thiophene-2-carboxamide
SMILESCOC1CCN(c2ccc3c(c2)OC2C(CNC(=O)c4ccc(Cl)s4)OC(=O)N32)C(=O)C1
InChIInChI=1S/C21H20ClN3O6S/c1-29-12-6-7-24(18(26)9-12)11-2-3-13-14(8-11)30-20-15(31-21(28)25(13)20)10-23-19(27)16-4-5-17(22)32-16/h2-5,8,12,15,20H,6-7,9-10H2,1H3,(H,23,27)
InChIKeyIKBOUGYOVZUPPA-UHFFFAOYSA-N
XLogP3.02
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.93
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-chloro-N-[[6-(4-methoxy-2-oxopiperidin-1-yl)-1-oxo-3,3a-dihydro-[1,3]oxazolo[4,3-b][1,3]benzoxazol-3-yl]methyl]thiophene-2-carboxamide with MolForge

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Related Compounds

N-[[(3S,3aS)-7-[(4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 90295759
N-[[(3S,3aS)-1-oxo-8-(3-oxomorpholin-4-yl)-3,3a,4,5-tetrahydro-[1,3]oxazolo[4,3-d][1,5]benzoxazepin-3-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 91826230
5-chloro-N-[[1-oxo-7-(2-oxo-1,3-oxazolidin-3-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]thiophene-2-carboxamide
CID 123350505
N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinoxalin-3-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 118713029
5-chloro-N-[[1-oxo-7-(7-oxo-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]thiophene-2-carboxamide
CID 123895432
N-[[(3S,3aR)-4-methylidene-1-oxo-7-(2-oxo-1,3-oxazolidin-3-yl)-3,3a-dihydro-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 144669124
N-[[(3S,3aS)-7-[4-(benzenesulfonyl)-2-oxopiperazin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 118519594
N-[[7-[acetyl(methyl)amino]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 123278250
5-chloro-N-[[(4R,5S)-4-hydroxy-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 94005071
5-chloro-N-[[3-[3-(cyclopropanecarbonylamino)-4-pyrrolidin-1-ylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 58777707
5-chloro-N-[[3-(3-chloro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 21070740
N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-6-chloro-1-benzothiophene-2-carboxamide
CID 118519580

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[6-(4-methoxy-2-oxopiperidin-1-yl)-1-oxo-3,3a-dihydro-[1,3]oxazolo[4,3-b][1,3]benzoxazol-3-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[[6-(4-methoxy-2-oxopiperidin-1-yl)-1-oxo-3,3a-dihydro-[1,3]oxazolo[4,3-b][1,3]benzoxazol-3-yl]methyl]thiophene-2-carboxamide (CID 130413912) is 5-chloro-N-[[6-(4-methoxy-2-oxopiperidin-1-yl)-1-oxo-3,3a-dihydro-[1,3]oxazolo[4,3-b][1,3]benzoxazol-3-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[[6-(4-methoxy-2-oxopiperidin-1-yl)-1-oxo-3,3a-dihydro-[1,3]oxazolo[4,3-b][1,3]benzoxazol-3-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[[6-(4-methoxy-2-oxopiperidin-1-yl)-1-oxo-3,3a-dihydro-[1,3]oxazolo[4,3-b][1,3]benzoxazol-3-yl]methyl]thiophene-2-carboxamide is COC1CCN(c2ccc3c(c2)OC2C(CNC(=O)c4ccc(Cl)s4)OC(=O)N32)C(=O)C1.
What is the InChIKey of 5-chloro-N-[[6-(4-methoxy-2-oxopiperidin-1-yl)-1-oxo-3,3a-dihydro-[1,3]oxazolo[4,3-b][1,3]benzoxazol-3-yl]methyl]thiophene-2-carboxamide?
The InChIKey is IKBOUGYOVZUPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O6S/c1-29-12-6-7-24(18(26)9-12)11-2-3-13-14(8-11)30-20-15(31-21(28)25(13)20)10-23-19(27)16-4-5-17(22)32-16/h2-5,8,12,15,20H,6-7,9-10H2,1H3,(H,23,27).
What are the key properties of 5-chloro-N-[[6-(4-methoxy-2-oxopiperidin-1-yl)-1-oxo-3,3a-dihydro-[1,3]oxazolo[4,3-b][1,3]benzoxazol-3-yl]methyl]thiophene-2-carboxamide?
5-chloro-N-[[6-(4-methoxy-2-oxopiperidin-1-yl)-1-oxo-3,3a-dihydro-[1,3]oxazolo[4,3-b][1,3]benzoxazol-3-yl]methyl]thiophene-2-carboxamide has a molecular weight of 477.93 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[6-(4-methoxy-2-oxopiperidin-1-yl)-1-oxo-3,3a-dihydro-[1,3]oxazolo[4,3-b][1,3]benzoxazol-3-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 130413912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).