N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-methyl-1-benzofuran-2-carboxamide

C18H19N3O4S — CID 51194484

IUPACN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1cc(NC(=O)c2oc3ccccc3c2C)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H19N3O4S/c1-11-9-16(21(20-11)13-7-8-26(23,24)10-13)19-18(22)17-12(2)14-5-3-4-6-15(14)25-17/h3-6,9,13H,7-8,10H2,1-2H3,(H,19,22)
InChIKeyWOGMPIKPIKCKGI-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.86
Rot. Bonds3

About N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-methyl-1-benzofuran-2-carboxamide

N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 51194484) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-methyl-1-benzofuran-2-carboxamide
PubChem CID51194484
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC NameN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1cc(NC(=O)c2oc3ccccc3c2C)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H19N3O4S/c1-11-9-16(21(20-11)13-7-8-26(23,24)10-13)19-18(22)17-12(2)14-5-3-4-6-15(14)25-17/h3-6,9,13H,7-8,10H2,1-2H3,(H,19,22)
InChIKeyWOGMPIKPIKCKGI-UHFFFAOYSA-N
XLogP2.86
TPSA94.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-1H-indazole-3-carboxamide
CID 47827164
4-benzamido-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide
CID 55556997
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-phenylpyrimidine-5-carboxamide
CID 47781441
N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
CID 95859205
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-1,3-thiazole-4-carboxamide
CID 63049746
4-(3,5-dimethylpyrazol-1-yl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]benzamide
CID 39974922
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3,4-dimethoxybenzamide
CID 51194437
ethyl N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]carbamate
CID 99976088
2-(dibenzylamino)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 75864752
2-chloro-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-5-methylsulfanylbenzamide
CID 51194438
N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-(2-methylphenoxy)acetamide
CID 27543096
(E)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 51194475

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-methyl-1-benzofuran-2-carboxamide (CID 51194484) is N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-methyl-1-benzofuran-2-carboxamide is Cc1cc(NC(=O)c2oc3ccccc3c2C)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is WOGMPIKPIKCKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-11-9-16(21(20-11)13-7-8-26(23,24)10-13)19-18(22)17-12(2)14-5-3-4-6-15(14)25-17/h3-6,9,13H,7-8,10H2,1-2H3,(H,19,22).
What are the key properties of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-methyl-1-benzofuran-2-carboxamide?
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 373.43 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 51194484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).