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

C16H18FN3O2S — CID 136584456

IUPAC4-fluoro-3-(methylsulfanylmethyl)-N-[(2R,3R)-2-(1H-pyrazol-5-yl)oxolan-3-yl]benzamide
SMILESCSCc1cc(C(=O)N[C@@H]2CCO[C@H]2c2ccn[nH]2)ccc1F
InChIInChI=1S/C16H18FN3O2S/c1-23-9-11-8-10(2-3-12(11)17)16(21)19-13-5-7-22-15(13)14-4-6-18-20-14/h2-4,6,8,13,15H,5,7,9H2,1H3,(H,18,20)(H,19,21)/t13-,15-/m1/s1
InChIKeyCDMQJSGZHFCNDM-UKRRQHHQSA-N
MW335.40 g/mol
LogP2.67
Rot. Bonds5

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

4-fluoro-3-(methylsulfanylmethyl)-N-[(2R,3R)-2-(1H-pyrazol-5-yl)oxolan-3-yl]benzamide (PubChem CID 136584456) has the molecular formula C16H18FN3O2S and a molecular weight of 335.40 g/mol. Its IUPAC name is 4-fluoro-3-(methylsulfanylmethyl)-N-[(2R,3R)-2-(1H-pyrazol-5-yl)oxolan-3-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-3-(methylsulfanylmethyl)-N-[(2R,3R)-2-(1H-pyrazol-5-yl)oxolan-3-yl]benzamide
PubChem CID136584456
Molecular FormulaC16H18FN3O2S
Molecular Weight335.40 g/mol
Exact Mass335.11
IUPAC Name4-fluoro-3-(methylsulfanylmethyl)-N-[(2R,3R)-2-(1H-pyrazol-5-yl)oxolan-3-yl]benzamide
SMILESCSCc1cc(C(=O)N[C@@H]2CCO[C@H]2c2ccn[nH]2)ccc1F
InChIInChI=1S/C16H18FN3O2S/c1-23-9-11-8-10(2-3-12(11)17)16(21)19-13-5-7-22-15(13)14-4-6-18-20-14/h2-4,6,8,13,15H,5,7,9H2,1H3,(H,18,20)(H,19,21)/t13-,15-/m1/s1
InChIKeyCDMQJSGZHFCNDM-UKRRQHHQSA-N
XLogP2.67
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.67
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
2,3-dimethyl-5-methylsulfonyl-N-[(2S,3S)-2-(1H-pyrazol-5-yl)oxolan-3-yl]benzamide
CID 164643441
[4-fluoro-3-(propan-2-yloxymethyl)phenyl]-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 72123282
[4-fluoro-3-(propan-2-yloxymethyl)phenyl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95779744
[4-fluoro-3-(propan-2-yloxymethyl)phenyl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95779745
N-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methyl]-5-propyl-1H-pyrazole-4-carboxamide
CID 120425584
[2-(4-fluoro-3-methylphenyl)morpholin-4-yl]-(5-pyrrolidin-3-yl-1H-pyrazol-4-yl)methanone
CID 132325042
N-[(2-fluorophenyl)methyl]-N-methyl-2-[[(2R,3R)-2-(1H-pyrazol-5-yl)oxolan-3-yl]amino]acetamide
CID 132368793
N-[[(2R,3S)-2-(1H-pyrazol-5-yl)oxan-3-yl]methyl]-2-(2,4,5-trifluorophenyl)acetamide
CID 137867274
3-cyano-4-fluoro-N-[[(2R,3S)-2-(1H-pyrazol-5-yl)oxan-3-yl]methyl]benzamide
CID 137867848
2-(difluoromethyl)-N-[[(2R,3S)-2-(1H-pyrazol-5-yl)oxan-3-yl]methyl]thiophene-3-carboxamide
CID 138023837
N-[(2R,3R)-2-[2-(cyclopropylmethyl)pyrazol-3-yl]oxolan-3-yl]-2,6-difluoro-3-methylbenzamide
CID 138037139

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(methylsulfanylmethyl)-N-[(2R,3R)-2-(1H-pyrazol-5-yl)oxolan-3-yl]benzamide?
The IUPAC name of 4-fluoro-3-(methylsulfanylmethyl)-N-[(2R,3R)-2-(1H-pyrazol-5-yl)oxolan-3-yl]benzamide (CID 136584456) is 4-fluoro-3-(methylsulfanylmethyl)-N-[(2R,3R)-2-(1H-pyrazol-5-yl)oxolan-3-yl]benzamide.
What is the SMILES notation for 4-fluoro-3-(methylsulfanylmethyl)-N-[(2R,3R)-2-(1H-pyrazol-5-yl)oxolan-3-yl]benzamide?
The canonical SMILES for 4-fluoro-3-(methylsulfanylmethyl)-N-[(2R,3R)-2-(1H-pyrazol-5-yl)oxolan-3-yl]benzamide is CSCc1cc(C(=O)N[C@@H]2CCO[C@H]2c2ccn[nH]2)ccc1F.
What is the InChIKey of 4-fluoro-3-(methylsulfanylmethyl)-N-[(2R,3R)-2-(1H-pyrazol-5-yl)oxolan-3-yl]benzamide?
The InChIKey is CDMQJSGZHFCNDM-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H18FN3O2S/c1-23-9-11-8-10(2-3-12(11)17)16(21)19-13-5-7-22-15(13)14-4-6-18-20-14/h2-4,6,8,13,15H,5,7,9H2,1H3,(H,18,20)(H,19,21)/t13-,15-/m1/s1.
What are the key properties of 4-fluoro-3-(methylsulfanylmethyl)-N-[(2R,3R)-2-(1H-pyrazol-5-yl)oxolan-3-yl]benzamide?
4-fluoro-3-(methylsulfanylmethyl)-N-[(2R,3R)-2-(1H-pyrazol-5-yl)oxolan-3-yl]benzamide has a molecular weight of 335.40 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(methylsulfanylmethyl)-N-[(2R,3R)-2-(1H-pyrazol-5-yl)oxolan-3-yl]benzamide is sourced from PubChem (CID 136584456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).