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

C21H20ClN3O6S — CID 91826230

IUPACN-[[(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
SMILESO=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OCC[C@@H]12)c1ccc(Cl)s1
InChIInChI=1S/C21H20ClN3O6S/c22-18-4-3-17(32-18)20(27)23-10-16-14-5-7-30-15-9-12(24-6-8-29-11-19(24)26)1-2-13(15)25(14)21(28)31-16/h1-4,9,14,16H,5-8,10-11H2,(H,23,27)/t14-,16-/m0/s1
InChIKeyHNBFGNRSNNHPMU-HOCLYGCPSA-N
MW477.93 g/mol
LogP2.67
Rot. Bonds4

About 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

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 (PubChem CID 91826230) has the molecular formula C21H20ClN3O6S and a molecular weight of 477.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID91826230
Molecular FormulaC21H20ClN3O6S
Molecular Weight477.93 g/mol
Exact Mass477.08
IUPAC NameN-[[(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
SMILESO=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OCC[C@@H]12)c1ccc(Cl)s1
InChIInChI=1S/C21H20ClN3O6S/c22-18-4-3-17(32-18)20(27)23-10-16-14-5-7-30-15-9-12(24-6-8-29-11-19(24)26)1-2-13(15)25(14)21(28)31-16/h1-4,9,14,16H,5-8,10-11H2,(H,23,27)/t14-,16-/m0/s1
InChIKeyHNBFGNRSNNHPMU-HOCLYGCPSA-N
XLogP2.67
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.93
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-(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
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
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,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-[[(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-[[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
(3R,3aR)-3-(hydroxymethyl)-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 90295587

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OCC[C@@H]12)c1ccc(Cl)s1.
What is the InChIKey of 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?
The InChIKey is HNBFGNRSNNHPMU-HOCLYGCPSA-N. The full InChI is InChI=1S/C21H20ClN3O6S/c22-18-4-3-17(32-18)20(27)23-10-16-14-5-7-30-15-9-12(24-6-8-29-11-19(24)26)1-2-13(15)25(14)21(28)31-16/h1-4,9,14,16H,5-8,10-11H2,(H,23,27)/t14-,16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 477.93 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91826230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).