4-[[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]methylsulfanyl]butanamide;hydrochloride

C19H28ClFN4O4S — CID 142826157

IUPAC4-[[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]methylsulfanyl]butanamide;hydrochloride
SMILESCl.NC(=O)CCCSCNC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1
InChIInChI=1S/C19H27FN4O4S.ClH/c20-16-10-14(3-4-17(16)23-5-7-27-8-6-23)24-12-15(28-19(24)26)11-22-13-29-9-1-2-18(21)25;/h3-4,10,15,22H,1-2,5-9,11-13H2,(H2,21,25);1H/t15-;/m0./s1
InChIKeyYNHYEQBRKBBVRZ-RSAXXLAASA-N
MW462.98 g/mol
LogP1.96
Rot. Bonds10

About 4-[[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]methylsulfanyl]butanamide;hydrochloride

4-[[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]methylsulfanyl]butanamide;hydrochloride (PubChem CID 142826157) has the molecular formula C19H28ClFN4O4S and a molecular weight of 462.98 g/mol. Its IUPAC name is 4-[[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]methylsulfanyl]butanamide;hydrochloride.

Molecular Properties

Compound Name4-[[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]methylsulfanyl]butanamide;hydrochloride
PubChem CID142826157
Molecular FormulaC19H28ClFN4O4S
Molecular Weight462.98 g/mol
Exact Mass462.15
IUPAC Name4-[[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]methylsulfanyl]butanamide;hydrochloride
SMILESCl.NC(=O)CCCSCNC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1
InChIInChI=1S/C19H27FN4O4S.ClH/c20-16-10-14(3-4-17(16)23-5-7-27-8-6-23)24-12-15(28-19(24)26)11-22-13-29-9-1-2-18(21)25;/h3-4,10,15,22H,1-2,5-9,11-13H2,(H2,21,25);1H/t15-;/m0./s1
InChIKeyYNHYEQBRKBBVRZ-RSAXXLAASA-N
XLogP1.96
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10338067
[3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylsulfanylurea
CID 174371329
2-bromo-N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 58901427
N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 12040041
N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-dimethylpropanamide
CID 10156575
(2S)-2-amino-N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-methylsulfanylbutanamide
CID 11189511
methyl 3-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-3-oxopropanoate
CID 22943686
N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-[hydroxy(dimethyl)silyl]acetamide
CID 90213724
(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-5-[[(4-methylphenyl)methylamino]methyl]-1,3-oxazolidin-2-one
CID 71623676
3-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide
CID 69022376
3-[3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanamide
CID 175036032
(5S)-5-(aminomethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 158962850

Frequently Asked Questions

What is the IUPAC name of 4-[[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]methylsulfanyl]butanamide;hydrochloride?
The IUPAC name of 4-[[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]methylsulfanyl]butanamide;hydrochloride (CID 142826157) is 4-[[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]methylsulfanyl]butanamide;hydrochloride.
What is the SMILES notation for 4-[[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]methylsulfanyl]butanamide;hydrochloride?
The canonical SMILES for 4-[[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]methylsulfanyl]butanamide;hydrochloride is Cl.NC(=O)CCCSCNC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1.
What is the InChIKey of 4-[[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]methylsulfanyl]butanamide;hydrochloride?
The InChIKey is YNHYEQBRKBBVRZ-RSAXXLAASA-N. The full InChI is InChI=1S/C19H27FN4O4S.ClH/c20-16-10-14(3-4-17(16)23-5-7-27-8-6-23)24-12-15(28-19(24)26)11-22-13-29-9-1-2-18(21)25;/h3-4,10,15,22H,1-2,5-9,11-13H2,(H2,21,25);1H/t15-;/m0./s1.
What are the key properties of 4-[[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]methylsulfanyl]butanamide;hydrochloride?
4-[[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]methylsulfanyl]butanamide;hydrochloride has a molecular weight of 462.98 g/mol, XLogP of 1.96, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]methylsulfanyl]butanamide;hydrochloride is sourced from PubChem (CID 142826157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).