N-(3-cyclopropyl-4-fluorophenyl)-2-methyl-5-[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide

C21H23FN6O2S2 — CID 156570562

IUPACN-(3-cyclopropyl-4-fluorophenyl)-2-methyl-5-[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide
SMILESCN1C(C(=O)Nc2ccc(F)c(C3CC3)c2)CC(c2ncc(-c3cnn(C)c3)s2)NS1=O
InChIInChI=1S/C21H23FN6O2S2/c1-27-11-13(9-24-27)19-10-23-21(31-19)17-8-18(28(2)32(30)26-17)20(29)25-14-5-6-16(22)15(7-14)12-3-4-12/h5-7,9-12,17-18,26H,3-4,8H2,1-2H3,(H,25,29)
InChIKeyGTVCEQBYZHCKPX-UHFFFAOYSA-N
MW474.59 g/mol
LogP3.11
Rot. Bonds5

About N-(3-cyclopropyl-4-fluorophenyl)-2-methyl-5-[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide

N-(3-cyclopropyl-4-fluorophenyl)-2-methyl-5-[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 156570562) has the molecular formula C21H23FN6O2S2 and a molecular weight of 474.59 g/mol. Its IUPAC name is N-(3-cyclopropyl-4-fluorophenyl)-2-methyl-5-[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

Compound NameN-(3-cyclopropyl-4-fluorophenyl)-2-methyl-5-[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide
PubChem CID156570562
Molecular FormulaC21H23FN6O2S2
Molecular Weight474.59 g/mol
Exact Mass474.13
IUPAC NameN-(3-cyclopropyl-4-fluorophenyl)-2-methyl-5-[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide
SMILESCN1C(C(=O)Nc2ccc(F)c(C3CC3)c2)CC(c2ncc(-c3cnn(C)c3)s2)NS1=O
InChIInChI=1S/C21H23FN6O2S2/c1-27-11-13(9-24-27)19-10-23-21(31-19)17-8-18(28(2)32(30)26-17)20(29)25-14-5-6-16(22)15(7-14)12-3-4-12/h5-7,9-12,17-18,26H,3-4,8H2,1-2H3,(H,25,29)
InChIKeyGTVCEQBYZHCKPX-UHFFFAOYSA-N
XLogP3.11
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 139030330
1-[(1-methylpyrazol-4-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
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N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[(1-phenylpyrazole-4-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide
CID 155546292
1-(3-(Aminomethyl)phenyl)-N-(5-((cyclopropylmethylamino)(thiazol-2-yl)methyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
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1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]-4-piperidinecarboxamide
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1-[(1-isopropylpyrazol-4-yl)methyl]-N-(3-thiazol-4-ylphenyl)isonipecotamide
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CID 176455957

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclopropyl-4-fluorophenyl)-2-methyl-5-[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide?
The IUPAC name of N-(3-cyclopropyl-4-fluorophenyl)-2-methyl-5-[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide (CID 156570562) is N-(3-cyclopropyl-4-fluorophenyl)-2-methyl-5-[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide.
What is the SMILES notation for N-(3-cyclopropyl-4-fluorophenyl)-2-methyl-5-[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide?
The canonical SMILES for N-(3-cyclopropyl-4-fluorophenyl)-2-methyl-5-[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide is CN1C(C(=O)Nc2ccc(F)c(C3CC3)c2)CC(c2ncc(-c3cnn(C)c3)s2)NS1=O.
What is the InChIKey of N-(3-cyclopropyl-4-fluorophenyl)-2-methyl-5-[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is GTVCEQBYZHCKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O2S2/c1-27-11-13(9-24-27)19-10-23-21(31-19)17-8-18(28(2)32(30)26-17)20(29)25-14-5-6-16(22)15(7-14)12-3-4-12/h5-7,9-12,17-18,26H,3-4,8H2,1-2H3,(H,25,29).
What are the key properties of N-(3-cyclopropyl-4-fluorophenyl)-2-methyl-5-[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide?
N-(3-cyclopropyl-4-fluorophenyl)-2-methyl-5-[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 474.59 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclopropyl-4-fluorophenyl)-2-methyl-5-[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 156570562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).