6-chloro-N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4H-thiopyran-2-carboxamide

C20H21ClFN3O3S2 — CID 142192705

IUPAC6-chloro-N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4H-thiopyran-2-carboxamide
SMILESO=C(NCC1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1)C1=CCC=C(Cl)S1
InChIInChI=1S/C20H21ClFN3O3S2/c21-18-3-1-2-17(30-18)19(26)23-11-14-12-25(20(27)28-14)13-4-5-16(15(22)10-13)24-6-8-29-9-7-24/h2-5,10,14H,1,6-9,11-12H2,(H,23,26)
InChIKeyMHONOBRXXJWPOP-UHFFFAOYSA-N
MW469.99 g/mol
LogP3.92
Rot. Bonds5

About 6-chloro-N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4H-thiopyran-2-carboxamide

6-chloro-N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4H-thiopyran-2-carboxamide (PubChem CID 142192705) has the molecular formula C20H21ClFN3O3S2 and a molecular weight of 469.99 g/mol. Its IUPAC name is 6-chloro-N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4H-thiopyran-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4H-thiopyran-2-carboxamide
PubChem CID142192705
Molecular FormulaC20H21ClFN3O3S2
Molecular Weight469.99 g/mol
Exact Mass469.07
IUPAC Name6-chloro-N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4H-thiopyran-2-carboxamide
SMILESO=C(NCC1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1)C1=CCC=C(Cl)S1
InChIInChI=1S/C20H21ClFN3O3S2/c21-18-3-1-2-17(30-18)19(26)23-11-14-12-25(20(27)28-14)13-4-5-16(15(22)10-13)24-6-8-29-9-7-24/h2-5,10,14H,1,6-9,11-12H2,(H,23,26)
InChIKeyMHONOBRXXJWPOP-UHFFFAOYSA-N
XLogP3.92
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.99
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
CID 21187491
N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopentanecarbothioamide
CID 18619435
N-[[3-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 126483722
3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 54334011
N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]butanethioamide
CID 22624094
(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(2-hydroxyethyl)-1,3-oxazolidin-2-one
CID 10806051
5-chloro-N-[[3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 21070746
(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 58372627
5-[[[(Z)-2-aminoethenyl]amino]methyl]-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-1,3-oxazolidin-2-one
CID 126496109
(Z)-N-[[(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-naphthalen-2-yl-4-oxobut-2-enamide
CID 10459310
(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-[(furan-2-ylsulfanylamino)methyl]-1,3-oxazolidin-2-one
CID 87618610
N-[[(5S)-3-[4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 86725189

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4H-thiopyran-2-carboxamide?
The IUPAC name of 6-chloro-N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4H-thiopyran-2-carboxamide (CID 142192705) is 6-chloro-N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4H-thiopyran-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4H-thiopyran-2-carboxamide?
The canonical SMILES for 6-chloro-N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4H-thiopyran-2-carboxamide is O=C(NCC1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1)C1=CCC=C(Cl)S1.
What is the InChIKey of 6-chloro-N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4H-thiopyran-2-carboxamide?
The InChIKey is MHONOBRXXJWPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O3S2/c21-18-3-1-2-17(30-18)19(26)23-11-14-12-25(20(27)28-14)13-4-5-16(15(22)10-13)24-6-8-29-9-7-24/h2-5,10,14H,1,6-9,11-12H2,(H,23,26).
What are the key properties of 6-chloro-N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4H-thiopyran-2-carboxamide?
6-chloro-N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4H-thiopyran-2-carboxamide has a molecular weight of 469.99 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4H-thiopyran-2-carboxamide is sourced from PubChem (CID 142192705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).