N-[[2-(1-methylpyrazol-4-yl)phenyl]methyl]-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide

C19H23N3O3S — CID 138995481

IUPACN-[[2-(1-methylpyrazol-4-yl)phenyl]methyl]-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide
SMILESCn1cc(-c2ccccc2CNC(=O)C2CC23CCS(=O)(=O)CC3)cn1
InChIInChI=1S/C19H23N3O3S/c1-22-13-15(12-21-22)16-5-3-2-4-14(16)11-20-18(23)17-10-19(17)6-8-26(24,25)9-7-19/h2-5,12-13,17H,6-11H2,1H3,(H,20,23)
InChIKeyYHHINTGVMWTFGM-UHFFFAOYSA-N
MW373.48 g/mol
LogP1.92
Rot. Bonds4

About N-[[2-(1-methylpyrazol-4-yl)phenyl]methyl]-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide

N-[[2-(1-methylpyrazol-4-yl)phenyl]methyl]-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide (PubChem CID 138995481) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is N-[[2-(1-methylpyrazol-4-yl)phenyl]methyl]-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(1-methylpyrazol-4-yl)phenyl]methyl]-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide
PubChem CID138995481
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC NameN-[[2-(1-methylpyrazol-4-yl)phenyl]methyl]-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide
SMILESCn1cc(-c2ccccc2CNC(=O)C2CC23CCS(=O)(=O)CC3)cn1
InChIInChI=1S/C19H23N3O3S/c1-22-13-15(12-21-22)16-5-3-2-4-14(16)11-20-18(23)17-10-19(17)6-8-26(24,25)9-7-19/h2-5,12-13,17H,6-11H2,1H3,(H,20,23)
InChIKeyYHHINTGVMWTFGM-UHFFFAOYSA-N
XLogP1.92
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(1-methylpyrazol-4-yl)phenyl]methyl]-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide?
The IUPAC name of N-[[2-(1-methylpyrazol-4-yl)phenyl]methyl]-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide (CID 138995481) is N-[[2-(1-methylpyrazol-4-yl)phenyl]methyl]-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for N-[[2-(1-methylpyrazol-4-yl)phenyl]methyl]-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for N-[[2-(1-methylpyrazol-4-yl)phenyl]methyl]-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide is Cn1cc(-c2ccccc2CNC(=O)C2CC23CCS(=O)(=O)CC3)cn1.
What is the InChIKey of N-[[2-(1-methylpyrazol-4-yl)phenyl]methyl]-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide?
The InChIKey is YHHINTGVMWTFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-22-13-15(12-21-22)16-5-3-2-4-14(16)11-20-18(23)17-10-19(17)6-8-26(24,25)9-7-19/h2-5,12-13,17H,6-11H2,1H3,(H,20,23).
What are the key properties of N-[[2-(1-methylpyrazol-4-yl)phenyl]methyl]-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide?
N-[[2-(1-methylpyrazol-4-yl)phenyl]methyl]-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide has a molecular weight of 373.48 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1-methylpyrazol-4-yl)phenyl]methyl]-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 138995481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).