5-[[[(Z)-2-aminoethenyl]amino]methyl]-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-1,3-oxazolidin-2-one

C17H23FN4O2S — CID 126496109

IUPAC5-[[[(Z)-2-aminoethenyl]amino]methyl]-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-1,3-oxazolidin-2-one
SMILESN/C=C\NCC1CN(c2ccc(N3CCCSCC3)c(F)c2)C(=O)O1
InChIInChI=1S/C17H23FN4O2S/c18-15-10-13(2-3-16(15)21-6-1-8-25-9-7-21)22-12-14(24-17(22)23)11-20-5-4-19/h2-5,10,14,20H,1,6-9,11-12,19H2/b5-4-
InChIKeyUGCXNQBPGDNHKT-PLNGDYQASA-N
MW366.46 g/mol
LogP2.11
Rot. Bonds5

About 5-[[[(Z)-2-aminoethenyl]amino]methyl]-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-1,3-oxazolidin-2-one

5-[[[(Z)-2-aminoethenyl]amino]methyl]-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 126496109) has the molecular formula C17H23FN4O2S and a molecular weight of 366.46 g/mol. Its IUPAC name is 5-[[[(Z)-2-aminoethenyl]amino]methyl]-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-[[[(Z)-2-aminoethenyl]amino]methyl]-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-1,3-oxazolidin-2-one
PubChem CID126496109
Molecular FormulaC17H23FN4O2S
Molecular Weight366.46 g/mol
Exact Mass366.15
IUPAC Name5-[[[(Z)-2-aminoethenyl]amino]methyl]-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-1,3-oxazolidin-2-one
SMILESN/C=C\NCC1CN(c2ccc(N3CCCSCC3)c(F)c2)C(=O)O1
InChIInChI=1S/C17H23FN4O2S/c18-15-10-13(2-3-16(15)21-6-1-8-25-9-7-21)22-12-14(24-17(22)23)11-20-5-4-19/h2-5,10,14,20H,1,6-9,11-12,19H2/b5-4-
InChIKeyUGCXNQBPGDNHKT-PLNGDYQASA-N
XLogP2.11
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.11
H-Bond Donors ≤ 52
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

(5S)-5-[2-[[(Z)-2-aminoethenyl]amino]ethyl]-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-2-one;azane
CID 143043570
N-[[3-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 126483722
(5R)-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-5-(triazol-2-ylmethyl)-1,3-oxazolidin-2-one
CID 126484479
(5R)-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one
CID 59960314
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]cyclopentanecarbothioamide
CID 18619435
(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(2-hydroxyethyl)-1,3-oxazolidin-2-one
CID 10806051
(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-[(furan-2-ylsulfanylamino)methyl]-1,3-oxazolidin-2-one
CID 87618610
1-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
CID 21187491
5-(aminomethyl)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-2-one
CID 68676117
N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]butanethioamide
CID 22624094
(5S)-3-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-[3-(furan-2-yl)-3-oxopropyl]-1,3-oxazolidin-2-one
CID 146924180

Frequently Asked Questions

What is the IUPAC name of 5-[[[(Z)-2-aminoethenyl]amino]methyl]-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of 5-[[[(Z)-2-aminoethenyl]amino]methyl]-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-1,3-oxazolidin-2-one (CID 126496109) is 5-[[[(Z)-2-aminoethenyl]amino]methyl]-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-[[[(Z)-2-aminoethenyl]amino]methyl]-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 5-[[[(Z)-2-aminoethenyl]amino]methyl]-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-1,3-oxazolidin-2-one is N/C=C\NCC1CN(c2ccc(N3CCCSCC3)c(F)c2)C(=O)O1.
What is the InChIKey of 5-[[[(Z)-2-aminoethenyl]amino]methyl]-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-1,3-oxazolidin-2-one?
The InChIKey is UGCXNQBPGDNHKT-PLNGDYQASA-N. The full InChI is InChI=1S/C17H23FN4O2S/c18-15-10-13(2-3-16(15)21-6-1-8-25-9-7-21)22-12-14(24-17(22)23)11-20-5-4-19/h2-5,10,14,20H,1,6-9,11-12,19H2/b5-4-.
What are the key properties of 5-[[[(Z)-2-aminoethenyl]amino]methyl]-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-1,3-oxazolidin-2-one?
5-[[[(Z)-2-aminoethenyl]amino]methyl]-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 366.46 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(Z)-2-aminoethenyl]amino]methyl]-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 126496109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).