4-(ethylsulfanylmethyl)-N-[(2R,3R)-2-(1H-pyrazol-5-yl)oxolan-3-yl]benzamide

C17H21N3O2S — CID 136584457

IUPAC4-(ethylsulfanylmethyl)-N-[(2R,3R)-2-(1H-pyrazol-5-yl)oxolan-3-yl]benzamide
SMILESCCSCc1ccc(C(=O)N[C@@H]2CCO[C@H]2c2ccn[nH]2)cc1
InChIInChI=1S/C17H21N3O2S/c1-2-23-11-12-3-5-13(6-4-12)17(21)19-14-8-10-22-16(14)15-7-9-18-20-15/h3-7,9,14,16H,2,8,10-11H2,1H3,(H,18,20)(H,19,21)/t14-,16-/m1/s1
InChIKeyAVSUHOUTMKIXAL-GDBMZVCRSA-N
MW331.44 g/mol
LogP2.92
Rot. Bonds6

About 4-(ethylsulfanylmethyl)-N-[(2R,3R)-2-(1H-pyrazol-5-yl)oxolan-3-yl]benzamide

4-(ethylsulfanylmethyl)-N-[(2R,3R)-2-(1H-pyrazol-5-yl)oxolan-3-yl]benzamide (PubChem CID 136584457) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 4-(ethylsulfanylmethyl)-N-[(2R,3R)-2-(1H-pyrazol-5-yl)oxolan-3-yl]benzamide.

Molecular Properties

Compound Name4-(ethylsulfanylmethyl)-N-[(2R,3R)-2-(1H-pyrazol-5-yl)oxolan-3-yl]benzamide
PubChem CID136584457
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name4-(ethylsulfanylmethyl)-N-[(2R,3R)-2-(1H-pyrazol-5-yl)oxolan-3-yl]benzamide
SMILESCCSCc1ccc(C(=O)N[C@@H]2CCO[C@H]2c2ccn[nH]2)cc1
InChIInChI=1S/C17H21N3O2S/c1-2-23-11-12-3-5-13(6-4-12)17(21)19-14-8-10-22-16(14)15-7-9-18-20-15/h3-7,9,14,16H,2,8,10-11H2,1H3,(H,18,20)(H,19,21)/t14-,16-/m1/s1
InChIKeyAVSUHOUTMKIXAL-GDBMZVCRSA-N
XLogP2.92
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-cyclohexyl-N-[(2S,3S)-2-(1H-pyrazol-5-yl)oxolan-3-yl]thiophene-3-carboxamide
CID 164630111
N-[(2R)-2-ethoxy-2-phenylethyl]-5-thiophen-3-yl-1H-pyrazole-4-carboxamide
CID 164633474
2,3-dimethyl-5-methylsulfonyl-N-[(2S,3S)-2-(1H-pyrazol-5-yl)oxolan-3-yl]benzamide
CID 164643441
3-fluoro-4-(hydroxymethyl)-N-[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]benzamide
CID 128990518
4-fluoro-3-(methylsulfanylmethyl)-N-[(2R,3R)-2-(1H-pyrazol-5-yl)oxolan-3-yl]benzamide
CID 136584456
2-(difluoromethyl)-N-[[(2R,3S)-2-(1H-pyrazol-5-yl)oxan-3-yl]methyl]thiophene-3-carboxamide
CID 138023837
N-[(2S*,4R*,6S*)-2-isobutyl-6-(3-methyl-1H-pyrazol-5-yl)tetrahydro-2H-pyran-4-yl]benzamide
CID 50950077
N-[2-amino-1-(1H-pyrazol-5-yl)-2-sulfanylideneethyl]-4-(methoxymethyl)benzamide
CID 88690793
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-phenyl-1H-pyrazole-5-carboxylate
CID 8172189
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-phenyl-1H-pyrazole-5-carboxylate
CID 8172190
4-(propan-2-yloxymethyl)-N-(1H-pyrazol-5-ylmethyl)benzamide
CID 47285881
4-(methoxymethyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
CID 60736053

Frequently Asked Questions

What is the IUPAC name of 4-(ethylsulfanylmethyl)-N-[(2R,3R)-2-(1H-pyrazol-5-yl)oxolan-3-yl]benzamide?
The IUPAC name of 4-(ethylsulfanylmethyl)-N-[(2R,3R)-2-(1H-pyrazol-5-yl)oxolan-3-yl]benzamide (CID 136584457) is 4-(ethylsulfanylmethyl)-N-[(2R,3R)-2-(1H-pyrazol-5-yl)oxolan-3-yl]benzamide.
What is the SMILES notation for 4-(ethylsulfanylmethyl)-N-[(2R,3R)-2-(1H-pyrazol-5-yl)oxolan-3-yl]benzamide?
The canonical SMILES for 4-(ethylsulfanylmethyl)-N-[(2R,3R)-2-(1H-pyrazol-5-yl)oxolan-3-yl]benzamide is CCSCc1ccc(C(=O)N[C@@H]2CCO[C@H]2c2ccn[nH]2)cc1.
What is the InChIKey of 4-(ethylsulfanylmethyl)-N-[(2R,3R)-2-(1H-pyrazol-5-yl)oxolan-3-yl]benzamide?
The InChIKey is AVSUHOUTMKIXAL-GDBMZVCRSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-2-23-11-12-3-5-13(6-4-12)17(21)19-14-8-10-22-16(14)15-7-9-18-20-15/h3-7,9,14,16H,2,8,10-11H2,1H3,(H,18,20)(H,19,21)/t14-,16-/m1/s1.
What are the key properties of 4-(ethylsulfanylmethyl)-N-[(2R,3R)-2-(1H-pyrazol-5-yl)oxolan-3-yl]benzamide?
4-(ethylsulfanylmethyl)-N-[(2R,3R)-2-(1H-pyrazol-5-yl)oxolan-3-yl]benzamide has a molecular weight of 331.44 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylsulfanylmethyl)-N-[(2R,3R)-2-(1H-pyrazol-5-yl)oxolan-3-yl]benzamide is sourced from PubChem (CID 136584457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).