N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide

C19H20N4O3S2 — CID 95859205

IUPACN-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
SMILESCc1cc(NC(=O)c2sc(C)nc2-c2ccccc2)n([C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C19H20N4O3S2/c1-12-10-16(23(22-12)15-8-9-28(25,26)11-15)21-19(24)18-17(20-13(2)27-18)14-6-4-3-5-7-14/h3-7,10,15H,8-9,11H2,1-2H3,(H,21,24)/t15-/m0/s1
InChIKeyIVCQNCCPMUGMKE-HNNXBMFYSA-N
MW416.53 g/mol
LogP3.24
Rot. Bonds4

About N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide

N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide (PubChem CID 95859205) has the molecular formula C19H20N4O3S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
PubChem CID95859205
Molecular FormulaC19H20N4O3S2
Molecular Weight416.53 g/mol
Exact Mass416.10
IUPAC NameN-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
SMILESCc1cc(NC(=O)c2sc(C)nc2-c2ccccc2)n([C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C19H20N4O3S2/c1-12-10-16(23(22-12)15-8-9-28(25,26)11-15)21-19(24)18-17(20-13(2)27-18)14-6-4-3-5-7-14/h3-7,10,15H,8-9,11H2,1-2H3,(H,21,24)/t15-/m0/s1
InChIKeyIVCQNCCPMUGMKE-HNNXBMFYSA-N
XLogP3.24
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-phenylpyrimidine-5-carboxamide
CID 47781441
4-butyl-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-1,3-thiazole-5-carboxamide
CID 95859221
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-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 55560857
[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 18292356
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 51194484
N'-[(3S)-1,1-dioxothiolane-3-carbonyl]-2-methyl-4-phenyl-1,3-thiazole-5-carbohydrazide
CID 9142196
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-5-ethyl-4-methylthiophene-2-carboxamide
CID 51194492
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-1H-indazole-3-carboxamide
CID 47827164
N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-indol-1-ylacetamide
CID 52521217
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-1,3-thiazole-4-carboxamide
CID 63049746
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 55572629

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide (CID 95859205) is N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide is Cc1cc(NC(=O)c2sc(C)nc2-c2ccccc2)n([C@H]2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide?
The InChIKey is IVCQNCCPMUGMKE-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H20N4O3S2/c1-12-10-16(23(22-12)15-8-9-28(25,26)11-15)21-19(24)18-17(20-13(2)27-18)14-6-4-3-5-7-14/h3-7,10,15H,8-9,11H2,1-2H3,(H,21,24)/t15-/m0/s1.
What are the key properties of N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide?
N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide has a molecular weight of 416.53 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 95859205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).