4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide

C21H24N4OS — CID 45269100

IUPAC4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(Cc3sc4ccccc4c3C)CC2)cn1
InChIInChI=1S/C21H24N4OS/c1-15-7-8-17(13-22-15)23-21(26)25-11-9-24(10-12-25)14-20-16(2)18-5-3-4-6-19(18)27-20/h3-8,13H,9-12,14H2,1-2H3,(H,23,26)
InChIKeyJKNLIJJXFRRERH-UHFFFAOYSA-N
MW380.52 g/mol
LogP4.26
Rot. Bonds3

About 4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide

4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide (PubChem CID 45269100) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is 4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide
PubChem CID45269100
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(Cc3sc4ccccc4c3C)CC2)cn1
InChIInChI=1S/C21H24N4OS/c1-15-7-8-17(13-22-15)23-21(26)25-11-9-24(10-12-25)14-20-16(2)18-5-3-4-6-19(18)27-20/h3-8,13H,9-12,14H2,1-2H3,(H,23,26)
InChIKeyJKNLIJJXFRRERH-UHFFFAOYSA-N
XLogP4.26
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide?
The IUPAC name of 4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide (CID 45269100) is 4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide is Cc1ccc(NC(=O)N2CCN(Cc3sc4ccccc4c3C)CC2)cn1.
What is the InChIKey of 4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide?
The InChIKey is JKNLIJJXFRRERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-15-7-8-17(13-22-15)23-21(26)25-11-9-24(10-12-25)14-20-16(2)18-5-3-4-6-19(18)27-20/h3-8,13H,9-12,14H2,1-2H3,(H,23,26).
What are the key properties of 4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide?
4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide has a molecular weight of 380.52 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide is sourced from PubChem (CID 45269100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).