N-[[3-(3-acetamido-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chloro-2,3-dihydrothiophene-2-carboxamide

C22H27ClN4O4S — CID 70304449

IUPACN-[[3-(3-acetamido-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chloro-2,3-dihydrothiophene-2-carboxamide
SMILESCC(=O)Nc1cc(N2CC(CNC(=O)C3CC=C(Cl)S3)OC2=O)ccc1N1CCCCC1
InChIInChI=1S/C22H27ClN4O4S/c1-14(28)25-17-11-15(5-6-18(17)26-9-3-2-4-10-26)27-13-16(31-22(27)30)12-24-21(29)19-7-8-20(23)32-19/h5-6,8,11,16,19H,2-4,7,9-10,12-13H2,1H3,(H,24,29)(H,25,28)
InChIKeyNBCRMUXQMSFRGP-UHFFFAOYSA-N
MW479.00 g/mol
LogP3.66
Rot. Bonds6

About N-[[3-(3-acetamido-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chloro-2,3-dihydrothiophene-2-carboxamide

N-[[3-(3-acetamido-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chloro-2,3-dihydrothiophene-2-carboxamide (PubChem CID 70304449) has the molecular formula C22H27ClN4O4S and a molecular weight of 479.00 g/mol. Its IUPAC name is N-[[3-(3-acetamido-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chloro-2,3-dihydrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(3-acetamido-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chloro-2,3-dihydrothiophene-2-carboxamide
PubChem CID70304449
Molecular FormulaC22H27ClN4O4S
Molecular Weight479.00 g/mol
Exact Mass478.14
IUPAC NameN-[[3-(3-acetamido-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chloro-2,3-dihydrothiophene-2-carboxamide
SMILESCC(=O)Nc1cc(N2CC(CNC(=O)C3CC=C(Cl)S3)OC2=O)ccc1N1CCCCC1
InChIInChI=1S/C22H27ClN4O4S/c1-14(28)25-17-11-15(5-6-18(17)26-9-3-2-4-10-26)27-13-16(31-22(27)30)12-24-21(29)19-7-8-20(23)32-19/h5-6,8,11,16,19H,2-4,7,9-10,12-13H2,1H3,(H,24,29)(H,25,28)
InChIKeyNBCRMUXQMSFRGP-UHFFFAOYSA-N
XLogP3.66
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.00
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[[3-[3-(cyclopropanecarbonylamino)-4-pyrrolidin-1-ylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 58777707
5-chloro-N-[[2-oxo-3-[3-(propanoylamino)-4-pyrrolidin-1-ylphenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 58777752
5-chloro-N-[[(5S)-3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,3-dihydrothiophene-2-carboxamide
CID 70251391
5-bromo-N-[[(5S)-2-oxo-3-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]-2,3-dihydrothiophene-2-carboxamide
CID 70304587
5-chloro-N-[[3-[3-[[hydroxy(phenyl)methyl]amino]-4-piperidin-1-ylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 143436903
N-[[3-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 126483722
N-[[3-[4-(3-aminopyrrolidin-1-yl)-3-(cyclopentanecarbonylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 58777695
1-[[(5S)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
CID 139799553
N-[[(5S)-3-[3-fluoro-4-(2,2,6,6-tetradeuteriomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methane
CID 158186766
N-[[3-(3,4-dimethylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 20666078
5-chloro-N-[[(5S)-2-oxo-3-(4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 10158209
N-[(3-naphthalen-2-yl-2-oxo-1,3-oxazolidin-5-yl)methyl]acetamide
CID 19012489

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-acetamido-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chloro-2,3-dihydrothiophene-2-carboxamide?
The IUPAC name of N-[[3-(3-acetamido-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chloro-2,3-dihydrothiophene-2-carboxamide (CID 70304449) is N-[[3-(3-acetamido-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chloro-2,3-dihydrothiophene-2-carboxamide.
What is the SMILES notation for N-[[3-(3-acetamido-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chloro-2,3-dihydrothiophene-2-carboxamide?
The canonical SMILES for N-[[3-(3-acetamido-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chloro-2,3-dihydrothiophene-2-carboxamide is CC(=O)Nc1cc(N2CC(CNC(=O)C3CC=C(Cl)S3)OC2=O)ccc1N1CCCCC1.
What is the InChIKey of N-[[3-(3-acetamido-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chloro-2,3-dihydrothiophene-2-carboxamide?
The InChIKey is NBCRMUXQMSFRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O4S/c1-14(28)25-17-11-15(5-6-18(17)26-9-3-2-4-10-26)27-13-16(31-22(27)30)12-24-21(29)19-7-8-20(23)32-19/h5-6,8,11,16,19H,2-4,7,9-10,12-13H2,1H3,(H,24,29)(H,25,28).
What are the key properties of N-[[3-(3-acetamido-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chloro-2,3-dihydrothiophene-2-carboxamide?
N-[[3-(3-acetamido-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chloro-2,3-dihydrothiophene-2-carboxamide has a molecular weight of 479.00 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-acetamido-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chloro-2,3-dihydrothiophene-2-carboxamide is sourced from PubChem (CID 70304449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).