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

C20H19ClN4O5S — CID 118713029

IUPACN-[[(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
SMILESO=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3NC[C@@H]12)c1ccc(Cl)s1
InChIInChI=1S/C20H19ClN4O5S/c21-17-4-3-16(31-17)19(27)23-9-15-14-8-22-12-7-11(24-5-6-29-10-18(24)26)1-2-13(12)25(14)20(28)30-15/h1-4,7,14-15,22H,5-6,8-10H2,(H,23,27)/t14-,15-/m0/s1
InChIKeyOBFDBUDQIYACGH-GJZGRUSLSA-N
MW462.92 g/mol
LogP2.31
Rot. Bonds4

About 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

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 (PubChem CID 118713029) has the molecular formula C20H19ClN4O5S and a molecular weight of 462.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID118713029
Molecular FormulaC20H19ClN4O5S
Molecular Weight462.92 g/mol
Exact Mass462.08
IUPAC NameN-[[(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
SMILESO=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3NC[C@@H]12)c1ccc(Cl)s1
InChIInChI=1S/C20H19ClN4O5S/c21-17-4-3-16(31-17)19(27)23-9-15-14-8-22-12-7-11(24-5-6-29-10-18(24)26)1-2-13(12)25(14)20(28)30-15/h1-4,7,14-15,22H,5-6,8-10H2,(H,23,27)/t14-,15-/m0/s1
InChIKeyOBFDBUDQIYACGH-GJZGRUSLSA-N
XLogP2.31
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.92
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-[[(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-[[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)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-6-chloro-1-benzothiophene-2-carboxamide
CID 118519580
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]-4-chloro-1-benzothiophene-2-carboxamide
CID 118519581
7-chloro-N-[[1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-1-benzothiophene-2-carboxamide
CID 123199036
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,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 118519588
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
5-chloro-N-[[(5S)-3-[2-(2-fluoroethoxy)-4-(3-oxomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 73332698
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
5-chloro-N-[[2-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 144576628

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3NC[C@@H]12)c1ccc(Cl)s1.
What is the InChIKey of 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?
The InChIKey is OBFDBUDQIYACGH-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H19ClN4O5S/c21-17-4-3-16(31-17)19(27)23-9-15-14-8-22-12-7-11(24-5-6-29-10-18(24)26)1-2-13(12)25(14)20(28)30-15/h1-4,7,14-15,22H,5-6,8-10H2,(H,23,27)/t14-,15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 462.92 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118713029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).