N-[[(5S)-3-[4-[2-(1-aminopropylideneamino)ethylamino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide

C20H24ClN5O3S — CID 70249921

IUPACN-[[(5S)-3-[4-[2-(1-aminopropylideneamino)ethylamino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide
SMILESCC/C(N)=N\CCNc1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1
InChIInChI=1S/C20H24ClN5O3S/c1-2-18(22)24-10-9-23-13-3-5-14(6-4-13)26-12-15(29-20(26)28)11-25-19(27)16-7-8-17(21)30-16/h3-8,15,23H,2,9-12H2,1H3,(H2,22,24)(H,25,27)/t15-/m0/s1
InChIKeySIGSXUVBHVCOPM-HNNXBMFYSA-N
MW449.96 g/mol
LogP3.34
Rot. Bonds9

About N-[[(5S)-3-[4-[2-(1-aminopropylideneamino)ethylamino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide

N-[[(5S)-3-[4-[2-(1-aminopropylideneamino)ethylamino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide (PubChem CID 70249921) has the molecular formula C20H24ClN5O3S and a molecular weight of 449.96 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[2-(1-aminopropylideneamino)ethylamino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[(5S)-3-[4-[2-(1-aminopropylideneamino)ethylamino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide
PubChem CID70249921
Molecular FormulaC20H24ClN5O3S
Molecular Weight449.96 g/mol
Exact Mass449.13
IUPAC NameN-[[(5S)-3-[4-[2-(1-aminopropylideneamino)ethylamino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide
SMILESCC/C(N)=N\CCNc1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1
InChIInChI=1S/C20H24ClN5O3S/c1-2-18(22)24-10-9-23-13-3-5-14(6-4-13)26-12-15(29-20(26)28)11-25-19(27)16-7-8-17(21)30-16/h3-8,15,23H,2,9-12H2,1H3,(H2,22,24)(H,25,27)/t15-/m0/s1
InChIKeySIGSXUVBHVCOPM-HNNXBMFYSA-N
XLogP3.34
TPSA109.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[[3-[4-(2-hydroxyethylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 72539282
5-chloro-N-[[(5S)-3-[4-[3-(methylamino)propylamino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 59411228
5-chloro-N-[[3-[4-[2-(methyliminomethylamino)ethylamino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 91302859
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-[[3-[4-(methoxyamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 142207900
N-[[3-[4-[(carbamoylamino)methyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 21070785
5-chloro-N-[[(5S)-2-oxo-3-(4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 10158209
5-bromo-N-[[(5S)-2-oxo-3-[4-(propylamino)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 59411203
5-chloro-N-[[(5S)-3-[4-(dibutylcarbamoylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 71626912
N-[[3-(4-amino-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 90654078
5-chloro-N-[[(5S)-3-[3-fluoro-4-(2-methoxyethylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 163521025
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 N-[[(5S)-3-[4-[2-(1-aminopropylideneamino)ethylamino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide?
The IUPAC name of N-[[(5S)-3-[4-[2-(1-aminopropylideneamino)ethylamino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide (CID 70249921) is N-[[(5S)-3-[4-[2-(1-aminopropylideneamino)ethylamino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide.
What is the SMILES notation for N-[[(5S)-3-[4-[2-(1-aminopropylideneamino)ethylamino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide?
The canonical SMILES for N-[[(5S)-3-[4-[2-(1-aminopropylideneamino)ethylamino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide is CC/C(N)=N\CCNc1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1.
What is the InChIKey of N-[[(5S)-3-[4-[2-(1-aminopropylideneamino)ethylamino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide?
The InChIKey is SIGSXUVBHVCOPM-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24ClN5O3S/c1-2-18(22)24-10-9-23-13-3-5-14(6-4-13)26-12-15(29-20(26)28)11-25-19(27)16-7-8-17(21)30-16/h3-8,15,23H,2,9-12H2,1H3,(H2,22,24)(H,25,27)/t15-/m0/s1.
What are the key properties of N-[[(5S)-3-[4-[2-(1-aminopropylideneamino)ethylamino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide?
N-[[(5S)-3-[4-[2-(1-aminopropylideneamino)ethylamino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide has a molecular weight of 449.96 g/mol, XLogP of 3.34, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[4-[2-(1-aminopropylideneamino)ethylamino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 70249921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).