[(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone

C19H23N3OS — CID 95286595

IUPAC[(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone
SMILESCc1cc(C)n([C@@H]2CCCN(C(=O)[C@H]3Cc4ccccc4S3)C2)n1
InChIInChI=1S/C19H23N3OS/c1-13-10-14(2)22(20-13)16-7-5-9-21(12-16)19(23)18-11-15-6-3-4-8-17(15)24-18/h3-4,6,8,10,16,18H,5,7,9,11-12H2,1-2H3/t16-,18-/m1/s1
InChIKeyGDEMQVPUFCVYLZ-SJLPKXTDSA-N
MW341.48 g/mol
LogP3.38
Rot. Bonds2

About [(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone

[(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone (PubChem CID 95286595) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is [(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone
PubChem CID95286595
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC Name[(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone
SMILESCc1cc(C)n([C@@H]2CCCN(C(=O)[C@H]3Cc4ccccc4S3)C2)n1
InChIInChI=1S/C19H23N3OS/c1-13-10-14(2)22(20-13)16-7-5-9-21(12-16)19(23)18-11-15-6-3-4-8-17(15)24-18/h3-4,6,8,10,16,18H,5,7,9,11-12H2,1-2H3/t16-,18-/m1/s1
InChIKeyGDEMQVPUFCVYLZ-SJLPKXTDSA-N
XLogP3.38
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone?
The IUPAC name of [(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone (CID 95286595) is [(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for [(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone is Cc1cc(C)n([C@@H]2CCCN(C(=O)[C@H]3Cc4ccccc4S3)C2)n1.
What is the InChIKey of [(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone?
The InChIKey is GDEMQVPUFCVYLZ-SJLPKXTDSA-N. The full InChI is InChI=1S/C19H23N3OS/c1-13-10-14(2)22(20-13)16-7-5-9-21(12-16)19(23)18-11-15-6-3-4-8-17(15)24-18/h3-4,6,8,10,16,18H,5,7,9,11-12H2,1-2H3/t16-,18-/m1/s1.
What are the key properties of [(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone?
[(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone has a molecular weight of 341.48 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 95286595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).