[(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone

C18H21N3O2S — CID 95605801

IUPAC[(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCc1cnn(C[C@H]2CCCN2C(=O)[C@@H]2CSc3ccccc3O2)c1
InChIInChI=1S/C18H21N3O2S/c1-13-9-19-20(10-13)11-14-5-4-8-21(14)18(22)16-12-24-17-7-3-2-6-15(17)23-16/h2-3,6-7,9-10,14,16H,4-5,8,11-12H2,1H3/t14-,16+/m1/s1
InChIKeyCAMBFYKDWMJZDT-ZBFHGGJFSA-N
MW343.45 g/mol
LogP2.74
Rot. Bonds3

About [(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone

[(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 95605801) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is [(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone
PubChem CID95605801
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name[(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCc1cnn(C[C@H]2CCCN2C(=O)[C@@H]2CSc3ccccc3O2)c1
InChIInChI=1S/C18H21N3O2S/c1-13-9-19-20(10-13)11-14-5-4-8-21(14)18(22)16-12-24-17-7-3-2-6-15(17)23-16/h2-3,6-7,9-10,14,16H,4-5,8,11-12H2,1H3/t14-,16+/m1/s1
InChIKeyCAMBFYKDWMJZDT-ZBFHGGJFSA-N
XLogP2.74
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 95602851
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone
CID 95603037
[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 129370169
1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 95343864
[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 56779011
[(1R)-2,3-dihydro-1H-inden-1-yl]-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 95351274
1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 56778999
1-[(4R)-4-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidine-1-carbonyl]-1,3-thiazolidin-3-yl]ethanone
CID 95353354
2,3-dihydro-1,4-benzodioxin-5-yl-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone
CID 95603400
1-benzofuran-2-yl-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 95351459
[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone
CID 95605676
2-[cyclopropyl(methyl)amino]-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 95607626

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone (CID 95605801) is [(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone is Cc1cnn(C[C@H]2CCCN2C(=O)[C@@H]2CSc3ccccc3O2)c1.
What is the InChIKey of [(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is CAMBFYKDWMJZDT-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-13-9-19-20(10-13)11-14-5-4-8-21(14)18(22)16-12-24-17-7-3-2-6-15(17)23-16/h2-3,6-7,9-10,14,16H,4-5,8,11-12H2,1H3/t14-,16+/m1/s1.
What are the key properties of [(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone?
[(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 343.45 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 95605801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).