N-[[(5S)-3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide

C22H27F2N3O5S — CID 155725049

IUPACN-[[(5S)-3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide
SMILESO=C(NC[C@H]1CN(c2cc(F)c(N3CC4CCS(=O)(=O)CCC4C3)c(F)c2)C(=O)O1)C1CC1
InChIInChI=1S/C22H27F2N3O5S/c23-18-7-16(27-12-17(32-22(27)29)9-25-21(28)13-1-2-13)8-19(24)20(18)26-10-14-3-5-33(30,31)6-4-15(14)11-26/h7-8,13-15,17H,1-6,9-12H2,(H,25,28)/t14?,15?,17-/m0/s1
InChIKeyGNHYRUNXJHQBDB-DQPZFDDXSA-N
MW483.54 g/mol
LogP2.08
Rot. Bonds5

About N-[[(5S)-3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide

N-[[(5S)-3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide (PubChem CID 155725049) has the molecular formula C22H27F2N3O5S and a molecular weight of 483.54 g/mol. Its IUPAC name is N-[[(5S)-3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[(5S)-3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide
PubChem CID155725049
Molecular FormulaC22H27F2N3O5S
Molecular Weight483.54 g/mol
Exact Mass483.16
IUPAC NameN-[[(5S)-3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide
SMILESO=C(NC[C@H]1CN(c2cc(F)c(N3CC4CCS(=O)(=O)CCC4C3)c(F)c2)C(=O)O1)C1CC1
InChIInChI=1S/C22H27F2N3O5S/c23-18-7-16(27-12-17(32-22(27)29)9-25-21(28)13-1-2-13)8-19(24)20(18)26-10-14-3-5-33(30,31)6-4-15(14)11-26/h7-8,13-15,17H,1-6,9-12H2,(H,25,28)/t14?,15?,17-/m0/s1
InChIKeyGNHYRUNXJHQBDB-DQPZFDDXSA-N
XLogP2.08
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-[[(5S)-3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide with MolForge

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Related Compounds

N-[[(5S)-3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide
CID 155319489
N-[[(5S)-3-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclobutanecarboxamide
CID 126496070
N-[[3-[3,5-difluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclobutanecarboxamide
CID 135148500
N-[[3-[3,5-difluoro-4-(6-oxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 155327147
N-[[3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 18613632
3-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 22505084
N-[[(5S)-3-[4-(4-aminopiperidin-1-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68943046
N-[[3-[4-(4-ethylsulfonylpiperazin-1-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide
CID 22140975
methyl N-[[(5S)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 91487728
(5R)-5-(aminomethyl)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one
CID 68878196
N-[[2-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide
CID 110328375
methyl N-[[3-(1-cyclopropyl-7-fluoro-2-oxo-3H-indol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 69275405

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[(5S)-3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide (CID 155725049) is N-[[(5S)-3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[(5S)-3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[(5S)-3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide is O=C(NC[C@H]1CN(c2cc(F)c(N3CC4CCS(=O)(=O)CCC4C3)c(F)c2)C(=O)O1)C1CC1.
What is the InChIKey of N-[[(5S)-3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide?
The InChIKey is GNHYRUNXJHQBDB-DQPZFDDXSA-N. The full InChI is InChI=1S/C22H27F2N3O5S/c23-18-7-16(27-12-17(32-22(27)29)9-25-21(28)13-1-2-13)8-19(24)20(18)26-10-14-3-5-33(30,31)6-4-15(14)11-26/h7-8,13-15,17H,1-6,9-12H2,(H,25,28)/t14?,15?,17-/m0/s1.
What are the key properties of N-[[(5S)-3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide?
N-[[(5S)-3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide has a molecular weight of 483.54 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 155725049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).