3-[(2R)-4-[(5,6-dimethyl-3-pyridinyl)sulfonyl]-2-methyl-6-oxopiperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid

C24H25N3O5S2 — CID 163816028

IUPAC3-[(2R)-4-[(5,6-dimethyl-3-pyridinyl)sulfonyl]-2-methyl-6-oxopiperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid
SMILESCc1ccc(-c2cc(N3C(=O)CN(S(=O)(=O)c4cnc(C)c(C)c4)C[C@H]3C)c(C(=O)O)s2)cc1
InChIInChI=1S/C24H25N3O5S2/c1-14-5-7-18(8-6-14)21-10-20(23(33-21)24(29)30)27-16(3)12-26(13-22(27)28)34(31,32)19-9-15(2)17(4)25-11-19/h5-11,16H,12-13H2,1-4H3,(H,29,30)/t16-/m1/s1
InChIKeyNRKMHAIZLKXFIL-MRXNPFEDSA-N
MW499.61 g/mol
LogP3.86
Rot. Bonds5

About 3-[(2R)-4-[(5,6-dimethyl-3-pyridinyl)sulfonyl]-2-methyl-6-oxopiperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid

3-[(2R)-4-[(5,6-dimethyl-3-pyridinyl)sulfonyl]-2-methyl-6-oxopiperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid (PubChem CID 163816028) has the molecular formula C24H25N3O5S2 and a molecular weight of 499.61 g/mol. Its IUPAC name is 3-[(2R)-4-[(5,6-dimethyl-3-pyridinyl)sulfonyl]-2-methyl-6-oxopiperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2R)-4-[(5,6-dimethyl-3-pyridinyl)sulfonyl]-2-methyl-6-oxopiperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid
PubChem CID163816028
Molecular FormulaC24H25N3O5S2
Molecular Weight499.61 g/mol
Exact Mass499.12
IUPAC Name3-[(2R)-4-[(5,6-dimethyl-3-pyridinyl)sulfonyl]-2-methyl-6-oxopiperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid
SMILESCc1ccc(-c2cc(N3C(=O)CN(S(=O)(=O)c4cnc(C)c(C)c4)C[C@H]3C)c(C(=O)O)s2)cc1
InChIInChI=1S/C24H25N3O5S2/c1-14-5-7-18(8-6-14)21-10-20(23(33-21)24(29)30)27-16(3)12-26(13-22(27)28)34(31,32)19-9-15(2)17(4)25-11-19/h5-11,16H,12-13H2,1-4H3,(H,29,30)/t16-/m1/s1
InChIKeyNRKMHAIZLKXFIL-MRXNPFEDSA-N
XLogP3.86
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2R)-2-methyl-4-[[6-[(2R)-2-methylpiperidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 163676442
3-[2-cyclohexyl-4-[[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid
CID 77241193
3-[2-cyclohexyl-6-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid
CID 77241229
3-[(2R)-4-[(6-chloro-3-pyridinyl)sulfonyl]-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 86684770
3-[(2R)-2-cyclohexyl-4-[[6-(1,4-oxazepan-4-yl)-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid
CID 67208634
3-[(2R)-2-cyclohexyl-4-[[6-[(3S)-3-methylpiperidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 159061851
3-[2-cyclohexyl-4-[[6-(diethylamino)-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 66683950
3-[(2R)-2-cyclohexyl-6-oxo-4-[(6-pyrrolidin-1-yl-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 56644998
3-[2-cyclohexyl-6-oxo-4-[(6-pyrimidin-5-yl-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 66684667
3-[2-cyclohexyl-4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorophenyl)thiophene-2-carboxylic acid
CID 77241183
3-[2-cyclohexyl-4-[[6-[2-(methoxymethyl)pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorophenyl)thiophene-2-carboxylic acid
CID 78044069
3-[(2R)-2-cyclohexyl-4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 56645400

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-4-[(5,6-dimethyl-3-pyridinyl)sulfonyl]-2-methyl-6-oxopiperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2R)-4-[(5,6-dimethyl-3-pyridinyl)sulfonyl]-2-methyl-6-oxopiperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid (CID 163816028) is 3-[(2R)-4-[(5,6-dimethyl-3-pyridinyl)sulfonyl]-2-methyl-6-oxopiperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2R)-4-[(5,6-dimethyl-3-pyridinyl)sulfonyl]-2-methyl-6-oxopiperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2R)-4-[(5,6-dimethyl-3-pyridinyl)sulfonyl]-2-methyl-6-oxopiperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid is Cc1ccc(-c2cc(N3C(=O)CN(S(=O)(=O)c4cnc(C)c(C)c4)C[C@H]3C)c(C(=O)O)s2)cc1.
What is the InChIKey of 3-[(2R)-4-[(5,6-dimethyl-3-pyridinyl)sulfonyl]-2-methyl-6-oxopiperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid?
The InChIKey is NRKMHAIZLKXFIL-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H25N3O5S2/c1-14-5-7-18(8-6-14)21-10-20(23(33-21)24(29)30)27-16(3)12-26(13-22(27)28)34(31,32)19-9-15(2)17(4)25-11-19/h5-11,16H,12-13H2,1-4H3,(H,29,30)/t16-/m1/s1.
What are the key properties of 3-[(2R)-4-[(5,6-dimethyl-3-pyridinyl)sulfonyl]-2-methyl-6-oxopiperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid?
3-[(2R)-4-[(5,6-dimethyl-3-pyridinyl)sulfonyl]-2-methyl-6-oxopiperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid has a molecular weight of 499.61 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-4-[(5,6-dimethyl-3-pyridinyl)sulfonyl]-2-methyl-6-oxopiperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 163816028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).