[(2R,4S)-4-phenylpyrrolidin-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperazin-1-yl)methanone

C22H24N4OS — CID 167516109

IUPAC[(2R,4S)-4-phenylpyrrolidin-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperazin-1-yl)methanone
SMILESO=C([C@H]1C[C@@H](c2ccccc2)CN1)N1CCN(c2nccc3ccsc23)CC1
InChIInChI=1S/C22H24N4OS/c27-22(19-14-18(15-24-19)16-4-2-1-3-5-16)26-11-9-25(10-12-26)21-20-17(6-8-23-21)7-13-28-20/h1-8,13,18-19,24H,9-12,14-15H2/t18-,19-/m1/s1
InChIKeyXCMGRNQJJFZONV-RTBURBONSA-N
MW392.53 g/mol
LogP3.09
Rot. Bonds3

About [(2R,4S)-4-phenylpyrrolidin-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperazin-1-yl)methanone

[(2R,4S)-4-phenylpyrrolidin-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperazin-1-yl)methanone (PubChem CID 167516109) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is [(2R,4S)-4-phenylpyrrolidin-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(2R,4S)-4-phenylpyrrolidin-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperazin-1-yl)methanone
PubChem CID167516109
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC Name[(2R,4S)-4-phenylpyrrolidin-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperazin-1-yl)methanone
SMILESO=C([C@H]1C[C@@H](c2ccccc2)CN1)N1CCN(c2nccc3ccsc23)CC1
InChIInChI=1S/C22H24N4OS/c27-22(19-14-18(15-24-19)16-4-2-1-3-5-16)26-11-9-25(10-12-26)21-20-17(6-8-23-21)7-13-28-20/h1-8,13,18-19,24H,9-12,14-15H2/t18-,19-/m1/s1
InChIKeyXCMGRNQJJFZONV-RTBURBONSA-N
XLogP3.09
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-phenylpyrrolidin-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperazin-1-yl)methanone?
The IUPAC name of [(2R,4S)-4-phenylpyrrolidin-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperazin-1-yl)methanone (CID 167516109) is [(2R,4S)-4-phenylpyrrolidin-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [(2R,4S)-4-phenylpyrrolidin-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperazin-1-yl)methanone?
The canonical SMILES for [(2R,4S)-4-phenylpyrrolidin-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperazin-1-yl)methanone is O=C([C@H]1C[C@@H](c2ccccc2)CN1)N1CCN(c2nccc3ccsc23)CC1.
What is the InChIKey of [(2R,4S)-4-phenylpyrrolidin-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperazin-1-yl)methanone?
The InChIKey is XCMGRNQJJFZONV-RTBURBONSA-N. The full InChI is InChI=1S/C22H24N4OS/c27-22(19-14-18(15-24-19)16-4-2-1-3-5-16)26-11-9-25(10-12-26)21-20-17(6-8-23-21)7-13-28-20/h1-8,13,18-19,24H,9-12,14-15H2/t18-,19-/m1/s1.
What are the key properties of [(2R,4S)-4-phenylpyrrolidin-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperazin-1-yl)methanone?
[(2R,4S)-4-phenylpyrrolidin-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperazin-1-yl)methanone has a molecular weight of 392.53 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-phenylpyrrolidin-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 167516109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).