N-[3-methyl-1-oxo-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]butan-2-yl]furan-2-carboxamide

C20H29N5O5S — CID 53078773

IUPACN-[3-methyl-1-oxo-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]butan-2-yl]furan-2-carboxamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCN(C(=O)C(NC(=O)c2ccco2)C(C)C)CC1
InChIInChI=1S/C20H29N5O5S/c1-13(2)17(21-19(26)16-7-6-12-30-16)20(27)24-8-10-25(11-9-24)31(28,29)18-14(3)22-23(5)15(18)4/h6-7,12-13,17H,8-11H2,1-5H3,(H,21,26)
InChIKeyYIOPGEKPISLXKY-UHFFFAOYSA-N
MW451.55 g/mol
LogP0.92
Rot. Bonds6

About N-[3-methyl-1-oxo-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]butan-2-yl]furan-2-carboxamide

N-[3-methyl-1-oxo-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]butan-2-yl]furan-2-carboxamide (PubChem CID 53078773) has the molecular formula C20H29N5O5S and a molecular weight of 451.55 g/mol. Its IUPAC name is N-[3-methyl-1-oxo-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]butan-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-methyl-1-oxo-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]butan-2-yl]furan-2-carboxamide
PubChem CID53078773
Molecular FormulaC20H29N5O5S
Molecular Weight451.55 g/mol
Exact Mass451.19
IUPAC NameN-[3-methyl-1-oxo-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]butan-2-yl]furan-2-carboxamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCN(C(=O)C(NC(=O)c2ccco2)C(C)C)CC1
InChIInChI=1S/C20H29N5O5S/c1-13(2)17(21-19(26)16-7-6-12-30-16)20(27)24-8-10-25(11-9-24)31(28,29)18-14(3)22-23(5)15(18)4/h6-7,12-13,17H,8-11H2,1-5H3,(H,21,26)
InChIKeyYIOPGEKPISLXKY-UHFFFAOYSA-N
XLogP0.92
TPSA117.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 24536788
N-[(2S)-1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 31202602
N-[(2S)-1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 33263713
N-[(2R)-1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 42562193
N-[(2R)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 33045636
N-[(2S)-3-methyl-1-oxo-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]butan-2-yl]furan-2-carboxamide
CID 95086858
N-[3-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]phenyl]furan-2-carboxamide
CID 53078954
N-[3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]furan-2-carboxamide;hydrochloride
CID 119546608
(E)-3-(furan-2-yl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 117054997
N-[3-methyl-1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]furan-2-carboxamide
CID 43042153
N-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 55451941
methyl 2-(4-chlorophenyl)-2-[4-[2-(furan-2-carbonylamino)-3-methylbutanoyl]piperazin-1-yl]acetate
CID 43063811

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-oxo-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]butan-2-yl]furan-2-carboxamide?
The IUPAC name of N-[3-methyl-1-oxo-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]butan-2-yl]furan-2-carboxamide (CID 53078773) is N-[3-methyl-1-oxo-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]butan-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[3-methyl-1-oxo-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]butan-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[3-methyl-1-oxo-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]butan-2-yl]furan-2-carboxamide is Cc1nn(C)c(C)c1S(=O)(=O)N1CCN(C(=O)C(NC(=O)c2ccco2)C(C)C)CC1.
What is the InChIKey of N-[3-methyl-1-oxo-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]butan-2-yl]furan-2-carboxamide?
The InChIKey is YIOPGEKPISLXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O5S/c1-13(2)17(21-19(26)16-7-6-12-30-16)20(27)24-8-10-25(11-9-24)31(28,29)18-14(3)22-23(5)15(18)4/h6-7,12-13,17H,8-11H2,1-5H3,(H,21,26).
What are the key properties of N-[3-methyl-1-oxo-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]butan-2-yl]furan-2-carboxamide?
N-[3-methyl-1-oxo-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]butan-2-yl]furan-2-carboxamide has a molecular weight of 451.55 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-oxo-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]butan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 53078773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).