(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

C22H25ClN4O3S — CID 58256540

IUPAC(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
SMILESCCN1CCN(C)N=C1c1ccc(N2C[C@H](CCC(=O)c3ccc(Cl)s3)OC2=O)cc1
InChIInChI=1S/C22H25ClN4O3S/c1-3-26-13-12-25(2)24-21(26)15-4-6-16(7-5-15)27-14-17(30-22(27)29)8-9-18(28)19-10-11-20(23)31-19/h4-7,10-11,17H,3,8-9,12-14H2,1-2H3/t17-/m0/s1
InChIKeyUBLSMPYBLJEOKC-KRWDZBQOSA-N
MW460.99 g/mol
LogP4.32
Rot. Bonds7

About (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

(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 (PubChem CID 58256540) has the molecular formula C22H25ClN4O3S and a molecular weight of 460.99 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58256540
Molecular FormulaC22H25ClN4O3S
Molecular Weight460.99 g/mol
Exact Mass460.13
IUPAC Name(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
SMILESCCN1CCN(C)N=C1c1ccc(N2C[C@H](CCC(=O)c3ccc(Cl)s3)OC2=O)cc1
InChIInChI=1S/C22H25ClN4O3S/c1-3-26-13-12-25(2)24-21(26)15-4-6-16(7-5-15)27-14-17(30-22(27)29)8-9-18(28)19-10-11-20(23)31-19/h4-7,10-11,17H,3,8-9,12-14H2,1-2H3/t17-/m0/s1
InChIKeyUBLSMPYBLJEOKC-KRWDZBQOSA-N
XLogP4.32
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.99
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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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)-3-[4-[amino-[2-(dimethylamino)ethyl]amino]phenyl]-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,3-oxazolidin-2-one
CID 58256496
5-chloro-N-[[3-[4-(1,3-dimethyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 74930689
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
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
(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-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
5-chloro-N-[[(5S)-3-[3-chloro-4-(1-ethyl-4,5-dihydroimidazol-2-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 25114283
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-[[(5S)-2-oxo-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 10202260
N-[[(5S)-3-[4-[(2Z)-2-(1-aminoethylidene)hydrazinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 172932964
(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)-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1CCN(C)N=C1c1ccc(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-(4-ethyl-1-methyl-5,6-dihydro-1,2,4-triazin-3-yl)phenyl]-1,3-oxazolidin-2-one?
The InChIKey is UBLSMPYBLJEOKC-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25ClN4O3S/c1-3-26-13-12-25(2)24-21(26)15-4-6-16(7-5-15)27-14-17(30-22(27)29)8-9-18(28)19-10-11-20(23)31-19/h4-7,10-11,17H,3,8-9,12-14H2,1-2H3/t17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 460.99 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58256540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).