[3-(piperidin-1-ylmethyl)-1-benzothiophen-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone

C22H31N3OS — CID 52946526

IUPAC[3-(piperidin-1-ylmethyl)-1-benzothiophen-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2ccc3scc(CN4CCCCC4)c3c2)CC1
InChIInChI=1S/C22H31N3OS/c1-17(2)24-10-12-25(13-11-24)22(26)18-6-7-21-20(14-18)19(16-27-21)15-23-8-4-3-5-9-23/h6-7,14,16-17H,3-5,8-13,15H2,1-2H3
InChIKeyIWCHGRVBHMGDLZ-UHFFFAOYSA-N
MW385.58 g/mol
LogP4.05
Rot. Bonds4

About [3-(piperidin-1-ylmethyl)-1-benzothiophen-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone

[3-(piperidin-1-ylmethyl)-1-benzothiophen-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 52946526) has the molecular formula C22H31N3OS and a molecular weight of 385.58 g/mol. Its IUPAC name is [3-(piperidin-1-ylmethyl)-1-benzothiophen-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-(piperidin-1-ylmethyl)-1-benzothiophen-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID52946526
Molecular FormulaC22H31N3OS
Molecular Weight385.58 g/mol
Exact Mass385.22
IUPAC Name[3-(piperidin-1-ylmethyl)-1-benzothiophen-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2ccc3scc(CN4CCCCC4)c3c2)CC1
InChIInChI=1S/C22H31N3OS/c1-17(2)24-10-12-25(13-11-24)22(26)18-6-7-21-20(14-18)19(16-27-21)15-23-8-4-3-5-9-23/h6-7,14,16-17H,3-5,8-13,15H2,1-2H3
InChIKeyIWCHGRVBHMGDLZ-UHFFFAOYSA-N
XLogP4.05
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.58
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(piperidin-1-ylmethyl)-1-benzothiophen-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [3-(piperidin-1-ylmethyl)-1-benzothiophen-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone (CID 52946526) is [3-(piperidin-1-ylmethyl)-1-benzothiophen-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-(piperidin-1-ylmethyl)-1-benzothiophen-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [3-(piperidin-1-ylmethyl)-1-benzothiophen-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone is CC(C)N1CCN(C(=O)c2ccc3scc(CN4CCCCC4)c3c2)CC1.
What is the InChIKey of [3-(piperidin-1-ylmethyl)-1-benzothiophen-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is IWCHGRVBHMGDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3OS/c1-17(2)24-10-12-25(13-11-24)22(26)18-6-7-21-20(14-18)19(16-27-21)15-23-8-4-3-5-9-23/h6-7,14,16-17H,3-5,8-13,15H2,1-2H3.
What are the key properties of [3-(piperidin-1-ylmethyl)-1-benzothiophen-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
[3-(piperidin-1-ylmethyl)-1-benzothiophen-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 385.58 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(piperidin-1-ylmethyl)-1-benzothiophen-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 52946526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).