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

C20H21ClN4OS — CID 45271558

IUPAC4-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(Cc3sc4ccccc4c3Cl)CC2)cn1
InChIInChI=1S/C20H21ClN4OS/c1-14-6-7-15(12-22-14)23-20(26)25-10-8-24(9-11-25)13-18-19(21)16-4-2-3-5-17(16)27-18/h2-7,12H,8-11,13H2,1H3,(H,23,26)
InChIKeyMWKQIVHDUROMIG-UHFFFAOYSA-N
MW400.94 g/mol
LogP4.61
Rot. Bonds3

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

4-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide (PubChem CID 45271558) has the molecular formula C20H21ClN4OS and a molecular weight of 400.94 g/mol. Its IUPAC name is 4-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide
PubChem CID45271558
Molecular FormulaC20H21ClN4OS
Molecular Weight400.94 g/mol
Exact Mass400.11
IUPAC Name4-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(Cc3sc4ccccc4c3Cl)CC2)cn1
InChIInChI=1S/C20H21ClN4OS/c1-14-6-7-15(12-22-14)23-20(26)25-10-8-24(9-11-25)13-18-19(21)16-4-2-3-5-17(16)27-18/h2-7,12H,8-11,13H2,1H3,(H,23,26)
InChIKeyMWKQIVHDUROMIG-UHFFFAOYSA-N
XLogP4.61
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.94
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide?
The IUPAC name of 4-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide (CID 45271558) is 4-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide is Cc1ccc(NC(=O)N2CCN(Cc3sc4ccccc4c3Cl)CC2)cn1.
What is the InChIKey of 4-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide?
The InChIKey is MWKQIVHDUROMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4OS/c1-14-6-7-15(12-22-14)23-20(26)25-10-8-24(9-11-25)13-18-19(21)16-4-2-3-5-17(16)27-18/h2-7,12H,8-11,13H2,1H3,(H,23,26).
What are the key properties of 4-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide?
4-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide has a molecular weight of 400.94 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide is sourced from PubChem (CID 45271558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).