(5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-(4-isocyanophenyl)-1,3-oxazolidin-2-one;2-pyrrolidin-1-ylethanamine

C23H27ClN4O3S — CID 123979838

IUPAC(5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-(4-isocyanophenyl)-1,3-oxazolidin-2-one;2-pyrrolidin-1-ylethanamine
SMILESNCCN1CCCC1.[C-]#[N+]c1ccc(N2C[C@H](CCC(=O)c3ccc(Cl)s3)OC2=O)cc1
InChIInChI=1S/C17H13ClN2O3S.C6H14N2/c1-19-11-2-4-12(5-3-11)20-10-13(23-17(20)22)6-7-14(21)15-8-9-16(18)24-15;7-3-6-8-4-1-2-5-8/h2-5,8-9,13H,6-7,10H2;1-7H2/t13-;/m0./s1
InChIKeyLQFYWGSKGDMYBT-ZOWNYOTGSA-N
MW475.01 g/mol
LogP4.98
Rot. Bonds7

About (5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-(4-isocyanophenyl)-1,3-oxazolidin-2-one;2-pyrrolidin-1-ylethanamine

(5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-(4-isocyanophenyl)-1,3-oxazolidin-2-one;2-pyrrolidin-1-ylethanamine (PubChem CID 123979838) has the molecular formula C23H27ClN4O3S and a molecular weight of 475.01 g/mol. Its IUPAC name is (5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-(4-isocyanophenyl)-1,3-oxazolidin-2-one;2-pyrrolidin-1-ylethanamine.

Molecular Properties

Compound Name(5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-(4-isocyanophenyl)-1,3-oxazolidin-2-one;2-pyrrolidin-1-ylethanamine
PubChem CID123979838
Molecular FormulaC23H27ClN4O3S
Molecular Weight475.01 g/mol
Exact Mass474.15
IUPAC Name(5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-(4-isocyanophenyl)-1,3-oxazolidin-2-one;2-pyrrolidin-1-ylethanamine
SMILESNCCN1CCCC1.[C-]#[N+]c1ccc(N2C[C@H](CCC(=O)c3ccc(Cl)s3)OC2=O)cc1
InChIInChI=1S/C17H13ClN2O3S.C6H14N2/c1-19-11-2-4-12(5-3-11)20-10-13(23-17(20)22)6-7-14(21)15-8-9-16(18)24-15;7-3-6-8-4-1-2-5-8/h2-5,8-9,13H,6-7,10H2;1-7H2/t13-;/m0./s1
InChIKeyLQFYWGSKGDMYBT-ZOWNYOTGSA-N
XLogP4.98
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.01
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(5S)-3-[4-[amino-[2-(dimethylamino)ethyl]amino]phenyl]-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,3-oxazolidin-2-one
CID 58256496
(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
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-isocyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide;5-chloro-N-[[(5S)-2-oxo-3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide;propane-1,3-diamine
CID 158011130
5-chloro-N-[[(5S)-2-oxo-3-(4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 10158209
(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
5-bromo-N-[[(5S)-3-(4-isocyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 59411212
5-chloro-N-[[(5S)-2-oxo-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 10202260
5-chloro-N-[[(5S)-3-[4-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 25114063
(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
N-(4-aminobutanoyl)-5-chloro-N-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide;hydrochloride
CID 66674203
5-chloro-N-[[3-[4-(3,4-dimethyl-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 74930587

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-(4-isocyanophenyl)-1,3-oxazolidin-2-one;2-pyrrolidin-1-ylethanamine?
The IUPAC name of (5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-(4-isocyanophenyl)-1,3-oxazolidin-2-one;2-pyrrolidin-1-ylethanamine (CID 123979838) is (5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-(4-isocyanophenyl)-1,3-oxazolidin-2-one;2-pyrrolidin-1-ylethanamine.
What is the SMILES notation for (5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-(4-isocyanophenyl)-1,3-oxazolidin-2-one;2-pyrrolidin-1-ylethanamine?
The canonical SMILES for (5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-(4-isocyanophenyl)-1,3-oxazolidin-2-one;2-pyrrolidin-1-ylethanamine is NCCN1CCCC1.[C-]#[N+]c1ccc(N2C[C@H](CCC(=O)c3ccc(Cl)s3)OC2=O)cc1.
What is the InChIKey of (5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-(4-isocyanophenyl)-1,3-oxazolidin-2-one;2-pyrrolidin-1-ylethanamine?
The InChIKey is LQFYWGSKGDMYBT-ZOWNYOTGSA-N. The full InChI is InChI=1S/C17H13ClN2O3S.C6H14N2/c1-19-11-2-4-12(5-3-11)20-10-13(23-17(20)22)6-7-14(21)15-8-9-16(18)24-15;7-3-6-8-4-1-2-5-8/h2-5,8-9,13H,6-7,10H2;1-7H2/t13-;/m0./s1.
What are the key properties of (5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-(4-isocyanophenyl)-1,3-oxazolidin-2-one;2-pyrrolidin-1-ylethanamine?
(5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-(4-isocyanophenyl)-1,3-oxazolidin-2-one;2-pyrrolidin-1-ylethanamine has a molecular weight of 475.01 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-(4-isocyanophenyl)-1,3-oxazolidin-2-one;2-pyrrolidin-1-ylethanamine is sourced from PubChem (CID 123979838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).