[3-[3-fluoro-4-[4-(1-methylindazole-3-carbonyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylcarbamothioic S-acid

C24H25FN6O4S — CID 87520767

IUPAC[3-[3-fluoro-4-[4-(1-methylindazole-3-carbonyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylcarbamothioic S-acid
SMILESCN(C(=O)S)C1CN(c2ccc(N3CCN(C(=O)c4nn(C)c5ccccc45)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C24H25FN6O4S/c1-27(24(34)36)20-14-31(23(33)35-20)15-7-8-19(17(25)13-15)29-9-11-30(12-10-29)22(32)21-16-5-3-4-6-18(16)28(2)26-21/h3-8,13,20H,9-12,14H2,1-2H3,(H,34,36)
InChIKeyKGVXXYLXQQXFOU-UHFFFAOYSA-N
MW512.57 g/mol
LogP2.94
Rot. Bonds4

About [3-[3-fluoro-4-[4-(1-methylindazole-3-carbonyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylcarbamothioic S-acid

[3-[3-fluoro-4-[4-(1-methylindazole-3-carbonyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylcarbamothioic S-acid (PubChem CID 87520767) has the molecular formula C24H25FN6O4S and a molecular weight of 512.57 g/mol. Its IUPAC name is [3-[3-fluoro-4-[4-(1-methylindazole-3-carbonyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylcarbamothioic S-acid.

Molecular Properties

Compound Name[3-[3-fluoro-4-[4-(1-methylindazole-3-carbonyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylcarbamothioic S-acid
PubChem CID87520767
Molecular FormulaC24H25FN6O4S
Molecular Weight512.57 g/mol
Exact Mass512.16
IUPAC Name[3-[3-fluoro-4-[4-(1-methylindazole-3-carbonyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylcarbamothioic S-acid
SMILESCN(C(=O)S)C1CN(c2ccc(N3CCN(C(=O)c4nn(C)c5ccccc45)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C24H25FN6O4S/c1-27(24(34)36)20-14-31(23(33)35-20)15-7-8-19(17(25)13-15)29-9-11-30(12-10-29)22(32)21-16-5-3-4-6-18(16)28(2)26-21/h3-8,13,20H,9-12,14H2,1-2H3,(H,34,36)
InChIKeyKGVXXYLXQQXFOU-UHFFFAOYSA-N
XLogP2.94
TPSA91.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [3-[3-fluoro-4-[4-(1-methylindazole-3-carbonyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylcarbamothioic S-acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[4-[4-(4-chloropyridine-3-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylcarbamothioic S-acid
CID 87521140
S-methyl N-[3-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate
CID 25164729
S-methyl N-[3-[4-[4-(2-cyanoacetyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate
CID 25164728
O-methyl N-[3-[3-fluoro-4-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate
CID 25166508
O-methyl N-[(5S)-3-[4-[4-(2,2-difluorocyclopropanecarbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate
CID 91557168
O-methyl N-[3-[4-[4-[2-(2,3-dihydroxypropoxy)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate
CID 25165334
N-[3-[3-fluoro-4-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylacetamide
CID 67577632
[3-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioic S-acid
CID 87521160
N-[3-[3-fluoro-4-[3-(hydroxymethyl)pyrrol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylacetamide
CID 67586516
(5R)-3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 101167179
N-[[(5S)-3-[3-fluoro-4-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 58862068
phenyl 4-[5-[4-[(5S)-5-[acetyl(methyl)amino]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 90761515

Frequently Asked Questions

What is the IUPAC name of [3-[3-fluoro-4-[4-(1-methylindazole-3-carbonyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylcarbamothioic S-acid?
The IUPAC name of [3-[3-fluoro-4-[4-(1-methylindazole-3-carbonyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylcarbamothioic S-acid (CID 87520767) is [3-[3-fluoro-4-[4-(1-methylindazole-3-carbonyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylcarbamothioic S-acid.
What is the SMILES notation for [3-[3-fluoro-4-[4-(1-methylindazole-3-carbonyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylcarbamothioic S-acid?
The canonical SMILES for [3-[3-fluoro-4-[4-(1-methylindazole-3-carbonyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylcarbamothioic S-acid is CN(C(=O)S)C1CN(c2ccc(N3CCN(C(=O)c4nn(C)c5ccccc45)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of [3-[3-fluoro-4-[4-(1-methylindazole-3-carbonyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylcarbamothioic S-acid?
The InChIKey is KGVXXYLXQQXFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O4S/c1-27(24(34)36)20-14-31(23(33)35-20)15-7-8-19(17(25)13-15)29-9-11-30(12-10-29)22(32)21-16-5-3-4-6-18(16)28(2)26-21/h3-8,13,20H,9-12,14H2,1-2H3,(H,34,36).
What are the key properties of [3-[3-fluoro-4-[4-(1-methylindazole-3-carbonyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylcarbamothioic S-acid?
[3-[3-fluoro-4-[4-(1-methylindazole-3-carbonyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylcarbamothioic S-acid has a molecular weight of 512.57 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-fluoro-4-[4-(1-methylindazole-3-carbonyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylcarbamothioic S-acid is sourced from PubChem (CID 87520767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).