N-ethyl-1-methyl-N-[(2S,4R)-2-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]oxan-4-yl]pyrazole-4-carboxamide

C22H25N5O3S — CID 110130640

IUPACN-ethyl-1-methyl-N-[(2S,4R)-2-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]oxan-4-yl]pyrazole-4-carboxamide
SMILESCCN(C(=O)c1cnn(C)c1)[C@@H]1CCO[C@H](c2ccc(C(=O)Nc3nccs3)cc2)C1
InChIInChI=1S/C22H25N5O3S/c1-3-27(21(29)17-13-24-26(2)14-17)18-8-10-30-19(12-18)15-4-6-16(7-5-15)20(28)25-22-23-9-11-31-22/h4-7,9,11,13-14,18-19H,3,8,10,12H2,1-2H3,(H,23,25,28)/t18-,19+/m1/s1
InChIKeyAOTPKJNJKIEMDG-MOPGFXCFSA-N
MW439.54 g/mol
LogP3.51
Rot. Bonds6

About N-ethyl-1-methyl-N-[(2S,4R)-2-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]oxan-4-yl]pyrazole-4-carboxamide

N-ethyl-1-methyl-N-[(2S,4R)-2-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]oxan-4-yl]pyrazole-4-carboxamide (PubChem CID 110130640) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-ethyl-1-methyl-N-[(2S,4R)-2-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]oxan-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-ethyl-1-methyl-N-[(2S,4R)-2-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]oxan-4-yl]pyrazole-4-carboxamide
PubChem CID110130640
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC NameN-ethyl-1-methyl-N-[(2S,4R)-2-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]oxan-4-yl]pyrazole-4-carboxamide
SMILESCCN(C(=O)c1cnn(C)c1)[C@@H]1CCO[C@H](c2ccc(C(=O)Nc3nccs3)cc2)C1
InChIInChI=1S/C22H25N5O3S/c1-3-27(21(29)17-13-24-26(2)14-17)18-8-10-30-19(12-18)15-4-6-16(7-5-15)20(28)25-22-23-9-11-31-22/h4-7,9,11,13-14,18-19H,3,8,10,12H2,1-2H3,(H,23,25,28)/t18-,19+/m1/s1
InChIKeyAOTPKJNJKIEMDG-MOPGFXCFSA-N
XLogP3.51
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(2S,4R)-4-[ethyl-[(1-ethylpyrazol-4-yl)methyl]amino]oxan-2-yl]-N-(1,3-thiazol-2-yl)benzamide
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N-ethyl-N-[(2S,4R)-2-[4-[(3-methyl-2-pyridinyl)carbamoyl]phenyl]oxan-4-yl]pyrazine-2-carboxamide
CID 110130618
N-ethyl-1-methyl-N-piperidin-4-ylpyrazole-4-carboxamide
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3-(1-methylpyrazol-4-yl)-N-(1,3-thiazol-2-yl)propanamide
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1-methyl-N-[(2R)-4-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]pyrazole-4-carboxamide
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1-methyl-N-[(2S)-4-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]pyrazole-4-carboxamide
CID 97143318
4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(1,3-thiazol-2-yl)benzamide
CID 98122992
4-amino-N-[(2R,4S)-2-[4-(3,5-difluorophenyl)phenyl]oxan-4-yl]-N-ethyl-1,2,5-oxadiazole-3-carboxamide
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4-[cyclopentyl(methyl)sulfamoyl]-N-(1,3-thiazol-2-yl)benzamide
CID 7656045
4-ethylsulfonyl-N-(1,3-thiazol-2-yl)benzamide
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N-[(2-bromothiophen-3-yl)methyl]-1-methylpyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-methyl-N-[(2S,4R)-2-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]oxan-4-yl]pyrazole-4-carboxamide?
The IUPAC name of N-ethyl-1-methyl-N-[(2S,4R)-2-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]oxan-4-yl]pyrazole-4-carboxamide (CID 110130640) is N-ethyl-1-methyl-N-[(2S,4R)-2-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]oxan-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for N-ethyl-1-methyl-N-[(2S,4R)-2-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]oxan-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for N-ethyl-1-methyl-N-[(2S,4R)-2-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]oxan-4-yl]pyrazole-4-carboxamide is CCN(C(=O)c1cnn(C)c1)[C@@H]1CCO[C@H](c2ccc(C(=O)Nc3nccs3)cc2)C1.
What is the InChIKey of N-ethyl-1-methyl-N-[(2S,4R)-2-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]oxan-4-yl]pyrazole-4-carboxamide?
The InChIKey is AOTPKJNJKIEMDG-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-3-27(21(29)17-13-24-26(2)14-17)18-8-10-30-19(12-18)15-4-6-16(7-5-15)20(28)25-22-23-9-11-31-22/h4-7,9,11,13-14,18-19H,3,8,10,12H2,1-2H3,(H,23,25,28)/t18-,19+/m1/s1.
What are the key properties of N-ethyl-1-methyl-N-[(2S,4R)-2-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]oxan-4-yl]pyrazole-4-carboxamide?
N-ethyl-1-methyl-N-[(2S,4R)-2-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]oxan-4-yl]pyrazole-4-carboxamide has a molecular weight of 439.54 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-methyl-N-[(2S,4R)-2-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]oxan-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 110130640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).