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

C14H17N5OS — CID 79094403

IUPACN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(2-cyanopiperazin-1-yl)acetamide
SMILESCc1sc(NC(=O)CN2CCNCC2C#N)c(C#N)c1C
InChIInChI=1S/C14H17N5OS/c1-9-10(2)21-14(12(9)6-16)18-13(20)8-19-4-3-17-7-11(19)5-15/h11,17H,3-4,7-8H2,1-2H3,(H,18,20)
InChIKeyXNYLXCLBOSQSPH-UHFFFAOYSA-N
MW303.39 g/mol
LogP0.97
Rot. Bonds3

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

N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(2-cyanopiperazin-1-yl)acetamide (PubChem CID 79094403) has the molecular formula C14H17N5OS and a molecular weight of 303.39 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(2-cyanopiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(2-cyanopiperazin-1-yl)acetamide
PubChem CID79094403
Molecular FormulaC14H17N5OS
Molecular Weight303.39 g/mol
Exact Mass303.12
IUPAC NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(2-cyanopiperazin-1-yl)acetamide
SMILESCc1sc(NC(=O)CN2CCNCC2C#N)c(C#N)c1C
InChIInChI=1S/C14H17N5OS/c1-9-10(2)21-14(12(9)6-16)18-13(20)8-19-4-3-17-7-11(19)5-15/h11,17H,3-4,7-8H2,1-2H3,(H,18,20)
InChIKeyXNYLXCLBOSQSPH-UHFFFAOYSA-N
XLogP0.97
TPSA91.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 50.97
H-Bond Donors ≤ 52
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-(2-cyanopiperazin-1-yl)acetamide?
The IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(2-cyanopiperazin-1-yl)acetamide (CID 79094403) is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(2-cyanopiperazin-1-yl)acetamide.
What is the SMILES notation for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(2-cyanopiperazin-1-yl)acetamide?
The canonical SMILES for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(2-cyanopiperazin-1-yl)acetamide is Cc1sc(NC(=O)CN2CCNCC2C#N)c(C#N)c1C.
What is the InChIKey of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(2-cyanopiperazin-1-yl)acetamide?
The InChIKey is XNYLXCLBOSQSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5OS/c1-9-10(2)21-14(12(9)6-16)18-13(20)8-19-4-3-17-7-11(19)5-15/h11,17H,3-4,7-8H2,1-2H3,(H,18,20).
What are the key properties of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(2-cyanopiperazin-1-yl)acetamide?
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(2-cyanopiperazin-1-yl)acetamide has a molecular weight of 303.39 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 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-(2-cyanopiperazin-1-yl)acetamide is sourced from PubChem (CID 79094403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).