[4-(1-methylimidazol-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone

C18H23N3OS — CID 70788203

IUPAC[4-(1-methylimidazol-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone
SMILESCn1ccnc1C1CCN(C(=O)c2scc3c2CCCC3)CC1
InChIInChI=1S/C18H23N3OS/c1-20-11-8-19-17(20)13-6-9-21(10-7-13)18(22)16-15-5-3-2-4-14(15)12-23-16/h8,11-13H,2-7,9-10H2,1H3
InChIKeyODLHJJNGEXFMQH-UHFFFAOYSA-N
MW329.47 g/mol
LogP3.38
Rot. Bonds2

About [4-(1-methylimidazol-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone

[4-(1-methylimidazol-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone (PubChem CID 70788203) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is [4-(1-methylimidazol-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone.

Molecular Properties

Compound Name[4-(1-methylimidazol-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone
PubChem CID70788203
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name[4-(1-methylimidazol-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone
SMILESCn1ccnc1C1CCN(C(=O)c2scc3c2CCCC3)CC1
InChIInChI=1S/C18H23N3OS/c1-20-11-8-19-17(20)13-6-9-21(10-7-13)18(22)16-15-5-3-2-4-14(15)12-23-16/h8,11-13H,2-7,9-10H2,1H3
InChIKeyODLHJJNGEXFMQH-UHFFFAOYSA-N
XLogP3.38
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(1-methylimidazol-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone?
The IUPAC name of [4-(1-methylimidazol-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone (CID 70788203) is [4-(1-methylimidazol-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone.
What is the SMILES notation for [4-(1-methylimidazol-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone?
The canonical SMILES for [4-(1-methylimidazol-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone is Cn1ccnc1C1CCN(C(=O)c2scc3c2CCCC3)CC1.
What is the InChIKey of [4-(1-methylimidazol-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone?
The InChIKey is ODLHJJNGEXFMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-20-11-8-19-17(20)13-6-9-21(10-7-13)18(22)16-15-5-3-2-4-14(15)12-23-16/h8,11-13H,2-7,9-10H2,1H3.
What are the key properties of [4-(1-methylimidazol-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone?
[4-(1-methylimidazol-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone has a molecular weight of 329.47 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 [4-(1-methylimidazol-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone is sourced from PubChem (CID 70788203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).