5-chloro-N-[[(5S)-2-oxo-3-(4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide

C21H22ClN3O3S — CID 90735116

IUPAC5-chloro-N-[[(5S)-2-oxo-3-(4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide
SMILESO=C(NC[C@H]1CN(c2ccc(N3CCCC3)cc2)C(=O)O1)c1cc(Cl)ccc1S
InChIInChI=1S/C21H22ClN3O3S/c22-14-3-8-19(29)18(11-14)20(26)23-12-17-13-25(21(27)28-17)16-6-4-15(5-7-16)24-9-1-2-10-24/h3-8,11,17,29H,1-2,9-10,12-13H2,(H,23,26)/t17-/m0/s1
InChIKeyASHHWFNLAIDJGL-KRWDZBQOSA-N
MW431.95 g/mol
LogP3.98
Rot. Bonds5

About 5-chloro-N-[[(5S)-2-oxo-3-(4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide

5-chloro-N-[[(5S)-2-oxo-3-(4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide (PubChem CID 90735116) has the molecular formula C21H22ClN3O3S and a molecular weight of 431.95 g/mol. Its IUPAC name is 5-chloro-N-[[(5S)-2-oxo-3-(4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide.

Molecular Properties

Compound Name5-chloro-N-[[(5S)-2-oxo-3-(4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide
PubChem CID90735116
Molecular FormulaC21H22ClN3O3S
Molecular Weight431.95 g/mol
Exact Mass431.11
IUPAC Name5-chloro-N-[[(5S)-2-oxo-3-(4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide
SMILESO=C(NC[C@H]1CN(c2ccc(N3CCCC3)cc2)C(=O)O1)c1cc(Cl)ccc1S
InChIInChI=1S/C21H22ClN3O3S/c22-14-3-8-19(29)18(11-14)20(26)23-12-17-13-25(21(27)28-17)16-6-4-15(5-7-16)24-9-1-2-10-24/h3-8,11,17,29H,1-2,9-10,12-13H2,(H,23,26)/t17-/m0/s1
InChIKeyASHHWFNLAIDJGL-KRWDZBQOSA-N
XLogP3.98
TPSA61.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[[(5S)-3-[3-fluoro-4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide
CID 91460831
tert-butyl N-(2-aminoacetyl)-N-[4-[5-[[(5-chloro-2-sulfanylbenzoyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]carbamate
CID 90838314
5-chloro-N-[[(5S)-2-oxo-3-(4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 10158209
N-[[3-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-methylbenzamide
CID 16921022
2-fluoro-N-[(2-oxo-3-phenyl-1,3-oxazolidin-5-yl)methyl]benzamide
CID 16920439
2-chloro-N-[[3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]benzamide
CID 110327680
N-[[(5S)-3-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-fluorobenzamide
CID 40926357
2-(4-chlorophenyl)-N-[(2-oxo-3-phenyl-1,3-oxazolidin-5-yl)methyl]acetamide
CID 16920496
N-[[3-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68698825
N-[[3-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-methylbenzamide
CID 16921024
4-fluoro-N-[[3-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]benzamide
CID 16920743
5-chloro-N-[[(5S)-2-oxo-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 10202260

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[(5S)-2-oxo-3-(4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide?
The IUPAC name of 5-chloro-N-[[(5S)-2-oxo-3-(4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide (CID 90735116) is 5-chloro-N-[[(5S)-2-oxo-3-(4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide.
What is the SMILES notation for 5-chloro-N-[[(5S)-2-oxo-3-(4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide?
The canonical SMILES for 5-chloro-N-[[(5S)-2-oxo-3-(4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide is O=C(NC[C@H]1CN(c2ccc(N3CCCC3)cc2)C(=O)O1)c1cc(Cl)ccc1S.
What is the InChIKey of 5-chloro-N-[[(5S)-2-oxo-3-(4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide?
The InChIKey is ASHHWFNLAIDJGL-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22ClN3O3S/c22-14-3-8-19(29)18(11-14)20(26)23-12-17-13-25(21(27)28-17)16-6-4-15(5-7-16)24-9-1-2-10-24/h3-8,11,17,29H,1-2,9-10,12-13H2,(H,23,26)/t17-/m0/s1.
What are the key properties of 5-chloro-N-[[(5S)-2-oxo-3-(4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide?
5-chloro-N-[[(5S)-2-oxo-3-(4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide has a molecular weight of 431.95 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[(5S)-2-oxo-3-(4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide is sourced from PubChem (CID 90735116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).