1-[4-[(5S)-5-[[(2-amino-1,3-thiazole-5-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3-methyl-2-oxopiperidine-3-carboxylic acid

C21H23N5O6S — CID 71698774

IUPAC1-[4-[(5S)-5-[[(2-amino-1,3-thiazole-5-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3-methyl-2-oxopiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(c2ccc(N3C[C@H](CNC(=O)c4cnc(N)s4)OC3=O)cc2)C1=O
InChIInChI=1S/C21H23N5O6S/c1-21(18(29)30)7-2-8-25(17(21)28)12-3-5-13(6-4-12)26-11-14(32-20(26)31)9-23-16(27)15-10-24-19(22)33-15/h3-6,10,14H,2,7-9,11H2,1H3,(H2,22,24)(H,23,27)(H,29,30)/t14-,21?/m0/s1
InChIKeySHOAKWQXGLFXNJ-YXWRBFHGSA-N
MW473.51 g/mol
LogP1.70
Rot. Bonds6

About 1-[4-[(5S)-5-[[(2-amino-1,3-thiazole-5-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3-methyl-2-oxopiperidine-3-carboxylic acid

1-[4-[(5S)-5-[[(2-amino-1,3-thiazole-5-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3-methyl-2-oxopiperidine-3-carboxylic acid (PubChem CID 71698774) has the molecular formula C21H23N5O6S and a molecular weight of 473.51 g/mol. Its IUPAC name is 1-[4-[(5S)-5-[[(2-amino-1,3-thiazole-5-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3-methyl-2-oxopiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(5S)-5-[[(2-amino-1,3-thiazole-5-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3-methyl-2-oxopiperidine-3-carboxylic acid
PubChem CID71698774
Molecular FormulaC21H23N5O6S
Molecular Weight473.51 g/mol
Exact Mass473.14
IUPAC Name1-[4-[(5S)-5-[[(2-amino-1,3-thiazole-5-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3-methyl-2-oxopiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(c2ccc(N3C[C@H](CNC(=O)c4cnc(N)s4)OC3=O)cc2)C1=O
InChIInChI=1S/C21H23N5O6S/c1-21(18(29)30)7-2-8-25(17(21)28)12-3-5-13(6-4-12)26-11-14(32-20(26)31)9-23-16(27)15-10-24-19(22)33-15/h3-6,10,14H,2,7-9,11H2,1H3,(H2,22,24)(H,23,27)(H,29,30)/t14-,21?/m0/s1
InChIKeySHOAKWQXGLFXNJ-YXWRBFHGSA-N
XLogP1.70
TPSA155.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-[4-[(5S)-5-[[(2-amino-1,3-thiazole-5-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3-methyl-2-oxopiperidine-3-carboxylic acid with MolForge

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Related Compounds

1-[4-[(5R)-5-[[(2-amino-1,3-thiazole-5-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3-methyl-2-oxopiperidine-3-carboxylic acid
CID 71698947
1-[4-[(5S)-5-[[(2-amino-1,3-thiazole-5-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidine-2-carboxylic acid
CID 71698772
5-bromo-N-[[(5S)-2-oxo-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 58777746
5-chloro-N-[[(5S)-2-oxo-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 10202260
2-amino-N-(oxolan-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 82171903
5-bromo-N-[[(5S)-2-oxo-3-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 58777736
5-chloro-N-[[(5S)-2-oxo-3-(4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 10158209
N-[[(5S)-3-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 58777757
N-[[3-[4-(5,6-dihydro-1,2,4-oxadiazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 75095689
5-chloro-N-[[3-[4-(methoxyamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 142207900
5-chloro-N-[[3-[4-[1-[(cyclopentylamino)methyl]cyclopropyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 53236613
N-[[3-[4-[(carbamoylamino)methyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 21070785

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5S)-5-[[(2-amino-1,3-thiazole-5-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3-methyl-2-oxopiperidine-3-carboxylic acid?
The IUPAC name of 1-[4-[(5S)-5-[[(2-amino-1,3-thiazole-5-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3-methyl-2-oxopiperidine-3-carboxylic acid (CID 71698774) is 1-[4-[(5S)-5-[[(2-amino-1,3-thiazole-5-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3-methyl-2-oxopiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-[(5S)-5-[[(2-amino-1,3-thiazole-5-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3-methyl-2-oxopiperidine-3-carboxylic acid?
The canonical SMILES for 1-[4-[(5S)-5-[[(2-amino-1,3-thiazole-5-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3-methyl-2-oxopiperidine-3-carboxylic acid is CC1(C(=O)O)CCCN(c2ccc(N3C[C@H](CNC(=O)c4cnc(N)s4)OC3=O)cc2)C1=O.
What is the InChIKey of 1-[4-[(5S)-5-[[(2-amino-1,3-thiazole-5-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3-methyl-2-oxopiperidine-3-carboxylic acid?
The InChIKey is SHOAKWQXGLFXNJ-YXWRBFHGSA-N. The full InChI is InChI=1S/C21H23N5O6S/c1-21(18(29)30)7-2-8-25(17(21)28)12-3-5-13(6-4-12)26-11-14(32-20(26)31)9-23-16(27)15-10-24-19(22)33-15/h3-6,10,14H,2,7-9,11H2,1H3,(H2,22,24)(H,23,27)(H,29,30)/t14-,21?/m0/s1.
What are the key properties of 1-[4-[(5S)-5-[[(2-amino-1,3-thiazole-5-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3-methyl-2-oxopiperidine-3-carboxylic acid?
1-[4-[(5S)-5-[[(2-amino-1,3-thiazole-5-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3-methyl-2-oxopiperidine-3-carboxylic acid has a molecular weight of 473.51 g/mol, XLogP of 1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5S)-5-[[(2-amino-1,3-thiazole-5-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3-methyl-2-oxopiperidine-3-carboxylic acid is sourced from PubChem (CID 71698774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).