(5S)-3-[4-[amino-[2-(dimethylamino)ethyl]amino]phenyl]-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,3-oxazolidin-2-one

C20H25ClN4O3S — CID 58256496

IUPAC(5S)-3-[4-[amino-[2-(dimethylamino)ethyl]amino]phenyl]-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,3-oxazolidin-2-one
SMILESCN(C)CCN(N)c1ccc(N2C[C@H](CCC(=O)c3ccc(Cl)s3)OC2=O)cc1
InChIInChI=1S/C20H25ClN4O3S/c1-23(2)11-12-25(22)15-5-3-14(4-6-15)24-13-16(28-20(24)27)7-8-17(26)18-9-10-19(21)29-18/h3-6,9-10,16H,7-8,11-13,22H2,1-2H3/t16-/m0/s1
InChIKeyWBUBBXHNADDZBF-INIZCTEOSA-N
MW436.97 g/mol
LogP3.63
Rot. Bonds9

About (5S)-3-[4-[amino-[2-(dimethylamino)ethyl]amino]phenyl]-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,3-oxazolidin-2-one

(5S)-3-[4-[amino-[2-(dimethylamino)ethyl]amino]phenyl]-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,3-oxazolidin-2-one (PubChem CID 58256496) has the molecular formula C20H25ClN4O3S and a molecular weight of 436.97 g/mol. Its IUPAC name is (5S)-3-[4-[amino-[2-(dimethylamino)ethyl]amino]phenyl]-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-3-[4-[amino-[2-(dimethylamino)ethyl]amino]phenyl]-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,3-oxazolidin-2-one
PubChem CID58256496
Molecular FormulaC20H25ClN4O3S
Molecular Weight436.97 g/mol
Exact Mass436.13
IUPAC Name(5S)-3-[4-[amino-[2-(dimethylamino)ethyl]amino]phenyl]-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,3-oxazolidin-2-one
SMILESCN(C)CCN(N)c1ccc(N2C[C@H](CCC(=O)c3ccc(Cl)s3)OC2=O)cc1
InChIInChI=1S/C20H25ClN4O3S/c1-23(2)11-12-25(22)15-5-3-14(4-6-15)24-13-16(28-20(24)27)7-8-17(26)18-9-10-19(21)29-18/h3-6,9-10,16H,7-8,11-13,22H2,1-2H3/t16-/m0/s1
InChIKeyWBUBBXHNADDZBF-INIZCTEOSA-N
XLogP3.63
TPSA79.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.97
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-(4-isocyanophenyl)-1,3-oxazolidin-2-one;2-pyrrolidin-1-ylethanamine
CID 123979838
(5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-[4-(4-ethyl-1-methyl-5,6-dihydro-1,2,4-triazin-3-yl)phenyl]-1,3-oxazolidin-2-one
CID 58256540
(5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-[4-[methylamino-[2-(methylamino)ethyl]amino]phenyl]-1,3-oxazolidin-2-one;(5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-[4-(2-methyl-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 158989656
2-[2-[4-[(5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-2-oxo-1,3-oxazolidin-3-yl]anilino]ethoxy]acetic acid
CID 159978901
5-chloro-N-[[(5S)-3-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 57496659
N-[[(5S)-3-[4-[(2Z)-2-(1-aminoethylidene)hydrazinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 172932964
5-chloro-N-[[(5S)-2-oxo-3-(4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 10158209
5-chloro-N-[[3-[4-(methoxyamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 142207900
N-[[(5S)-3-[4-[2-(1-aminopropylideneamino)ethylamino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 70249921
N-[[3-[4-[(carbamoylamino)methyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 21070785
5-chloro-N-[[3-[4-(2-hydroxyethylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 72539282
(5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-[4-[3-[2-(cyclobutylamino)ethoxy]-2-oxo-1-pyridinyl]-3-methylphenyl]-1,3-oxazolidin-2-one
CID 158023382

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[4-[amino-[2-(dimethylamino)ethyl]amino]phenyl]-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-3-[4-[amino-[2-(dimethylamino)ethyl]amino]phenyl]-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,3-oxazolidin-2-one (CID 58256496) is (5S)-3-[4-[amino-[2-(dimethylamino)ethyl]amino]phenyl]-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-3-[4-[amino-[2-(dimethylamino)ethyl]amino]phenyl]-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-3-[4-[amino-[2-(dimethylamino)ethyl]amino]phenyl]-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,3-oxazolidin-2-one is CN(C)CCN(N)c1ccc(N2C[C@H](CCC(=O)c3ccc(Cl)s3)OC2=O)cc1.
What is the InChIKey of (5S)-3-[4-[amino-[2-(dimethylamino)ethyl]amino]phenyl]-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,3-oxazolidin-2-one?
The InChIKey is WBUBBXHNADDZBF-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25ClN4O3S/c1-23(2)11-12-25(22)15-5-3-14(4-6-15)24-13-16(28-20(24)27)7-8-17(26)18-9-10-19(21)29-18/h3-6,9-10,16H,7-8,11-13,22H2,1-2H3/t16-/m0/s1.
What are the key properties of (5S)-3-[4-[amino-[2-(dimethylamino)ethyl]amino]phenyl]-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,3-oxazolidin-2-one?
(5S)-3-[4-[amino-[2-(dimethylamino)ethyl]amino]phenyl]-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,3-oxazolidin-2-one has a molecular weight of 436.97 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[4-[amino-[2-(dimethylamino)ethyl]amino]phenyl]-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 58256496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).