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

C21H23ClN4OS — CID 45269066

IUPAC4-[(3-chloro-6-methyl-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide
SMILESCc1ccc2c(Cl)c(CN3CCN(C(=O)Nc4ccc(C)nc4)CC3)sc2c1
InChIInChI=1S/C21H23ClN4OS/c1-14-3-6-17-18(11-14)28-19(20(17)22)13-25-7-9-26(10-8-25)21(27)24-16-5-4-15(2)23-12-16/h3-6,11-12H,7-10,13H2,1-2H3,(H,24,27)
InChIKeyHZIHGBJPQIDDPB-UHFFFAOYSA-N
MW414.96 g/mol
LogP4.92
Rot. Bonds3

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

4-[(3-chloro-6-methyl-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide (PubChem CID 45269066) has the molecular formula C21H23ClN4OS and a molecular weight of 414.96 g/mol. Its IUPAC name is 4-[(3-chloro-6-methyl-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(3-chloro-6-methyl-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide
PubChem CID45269066
Molecular FormulaC21H23ClN4OS
Molecular Weight414.96 g/mol
Exact Mass414.13
IUPAC Name4-[(3-chloro-6-methyl-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide
SMILESCc1ccc2c(Cl)c(CN3CCN(C(=O)Nc4ccc(C)nc4)CC3)sc2c1
InChIInChI=1S/C21H23ClN4OS/c1-14-3-6-17-18(11-14)28-19(20(17)22)13-25-7-9-26(10-8-25)21(27)24-16-5-4-15(2)23-12-16/h3-6,11-12H,7-10,13H2,1-2H3,(H,24,27)
InChIKeyHZIHGBJPQIDDPB-UHFFFAOYSA-N
XLogP4.92
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-6-methyl-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide?
The IUPAC name of 4-[(3-chloro-6-methyl-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide (CID 45269066) is 4-[(3-chloro-6-methyl-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[(3-chloro-6-methyl-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[(3-chloro-6-methyl-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide is Cc1ccc2c(Cl)c(CN3CCN(C(=O)Nc4ccc(C)nc4)CC3)sc2c1.
What is the InChIKey of 4-[(3-chloro-6-methyl-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide?
The InChIKey is HZIHGBJPQIDDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4OS/c1-14-3-6-17-18(11-14)28-19(20(17)22)13-25-7-9-26(10-8-25)21(27)24-16-5-4-15(2)23-12-16/h3-6,11-12H,7-10,13H2,1-2H3,(H,24,27).
What are the key properties of 4-[(3-chloro-6-methyl-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide?
4-[(3-chloro-6-methyl-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide has a molecular weight of 414.96 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-6-methyl-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide is sourced from PubChem (CID 45269066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).