2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone

C24H32N4O4S — CID 40810283

IUPAC2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)c1cc(C)n(Cc2ccco2)c1C
InChIInChI=1S/C24H32N4O4S/c1-16-11-22(18(3)27(16)12-21-7-6-9-32-21)24(29)14-26(5)13-23-17(2)25-28(19(23)4)20-8-10-33(30,31)15-20/h6-7,9,11,20H,8,10,12-15H2,1-5H3/t20-/m1/s1
InChIKeyCFTZAROPLVHUHM-HXUWFJFHSA-N
MW472.61 g/mol
LogP3.23
Rot. Bonds8

About 2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone

2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 40810283) has the molecular formula C24H32N4O4S and a molecular weight of 472.61 g/mol. Its IUPAC name is 2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID40810283
Molecular FormulaC24H32N4O4S
Molecular Weight472.61 g/mol
Exact Mass472.21
IUPAC Name2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)c1cc(C)n(Cc2ccco2)c1C
InChIInChI=1S/C24H32N4O4S/c1-16-11-22(18(3)27(16)12-21-7-6-9-32-21)24(29)14-26(5)13-23-17(2)25-28(19(23)4)20-8-10-33(30,31)15-20/h6-7,9,11,20H,8,10,12-15H2,1-5H3/t20-/m1/s1
InChIKeyCFTZAROPLVHUHM-HXUWFJFHSA-N
XLogP3.23
TPSA90.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone with MolForge

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Related Compounds

2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-(1H-indol-3-yl)ethanone
CID 40855336
N-[(2,6-dichlorophenyl)methyl]-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 8994602
N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-5-(furan-2-yl)-N-methyl-1H-pyrazole-3-carboxamide
CID 25342203
2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-N-(4-fluorophenyl)acetamide
CID 8994662
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 17434799
N-cyclopropyl-2-[[2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]acetyl]amino]benzamide
CID 40864233
N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-2-fluoro-N-methylbenzamide
CID 7671617
[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 47008549
1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]ethanone
CID 86983921
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N,6-dimethylpyridine-2-carboxamide
CID 43074837
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-1-(2-methoxyphenyl)-N-methylmethanamine
CID 8995163
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3,3-diphenylpropanamide
CID 17488246

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 40810283) is 2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone is Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)c1cc(C)n(Cc2ccco2)c1C.
What is the InChIKey of 2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is CFTZAROPLVHUHM-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H32N4O4S/c1-16-11-22(18(3)27(16)12-21-7-6-9-32-21)24(29)14-26(5)13-23-17(2)25-28(19(23)4)20-8-10-33(30,31)15-20/h6-7,9,11,20H,8,10,12-15H2,1-5H3/t20-/m1/s1.
What are the key properties of 2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 472.61 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 40810283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).