N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide

C18H21N5OS — CID 645442

IUPACN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
SMILESCc1sc(NC(=O)CN2CCN(c3ccccn3)CC2)c(C#N)c1C
InChIInChI=1S/C18H21N5OS/c1-13-14(2)25-18(15(13)11-19)21-17(24)12-22-7-9-23(10-8-22)16-5-3-4-6-20-16/h3-6H,7-10,12H2,1-2H3,(H,21,24)
InChIKeyVNBBWXNRJMXRCV-UHFFFAOYSA-N
MW355.47 g/mol
LogP2.39
Rot. Bonds4

About N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide

N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide (PubChem CID 645442) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
PubChem CID645442
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
SMILESCc1sc(NC(=O)CN2CCN(c3ccccn3)CC2)c(C#N)c1C
InChIInChI=1S/C18H21N5OS/c1-13-14(2)25-18(15(13)11-19)21-17(24)12-22-7-9-23(10-8-22)16-5-3-4-6-20-16/h3-6H,7-10,12H2,1-2H3,(H,21,24)
InChIKeyVNBBWXNRJMXRCV-UHFFFAOYSA-N
XLogP2.39
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide?
The IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide (CID 645442) is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide?
The canonical SMILES for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide is Cc1sc(NC(=O)CN2CCN(c3ccccn3)CC2)c(C#N)c1C.
What is the InChIKey of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide?
The InChIKey is VNBBWXNRJMXRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-13-14(2)25-18(15(13)11-19)21-17(24)12-22-7-9-23(10-8-22)16-5-3-4-6-20-16/h3-6H,7-10,12H2,1-2H3,(H,21,24).
What are the key properties of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide?
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide has a molecular weight of 355.47 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide is sourced from PubChem (CID 645442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).