1-cyano-N-(1-thiophen-3-ylethyl)cycloheptane-1-carboxamide

C15H20N2OS — CID 55127042

IUPAC1-cyano-N-(1-thiophen-3-ylethyl)cycloheptane-1-carboxamide
SMILESCC(NC(=O)C1(C#N)CCCCCC1)c1ccsc1
InChIInChI=1S/C15H20N2OS/c1-12(13-6-9-19-10-13)17-14(18)15(11-16)7-4-2-3-5-8-15/h6,9-10,12H,2-5,7-8H2,1H3,(H,17,18)
InChIKeyJQSQRXFAGMEVJF-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.79
Rot. Bonds3

About 1-cyano-N-(1-thiophen-3-ylethyl)cycloheptane-1-carboxamide

1-cyano-N-(1-thiophen-3-ylethyl)cycloheptane-1-carboxamide (PubChem CID 55127042) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is 1-cyano-N-(1-thiophen-3-ylethyl)cycloheptane-1-carboxamide.

Molecular Properties

Compound Name1-cyano-N-(1-thiophen-3-ylethyl)cycloheptane-1-carboxamide
PubChem CID55127042
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name1-cyano-N-(1-thiophen-3-ylethyl)cycloheptane-1-carboxamide
SMILESCC(NC(=O)C1(C#N)CCCCCC1)c1ccsc1
InChIInChI=1S/C15H20N2OS/c1-12(13-6-9-19-10-13)17-14(18)15(11-16)7-4-2-3-5-8-15/h6,9-10,12H,2-5,7-8H2,1H3,(H,17,18)
InChIKeyJQSQRXFAGMEVJF-UHFFFAOYSA-N
XLogP3.79
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-(1-thiophen-3-ylethyl)cycloheptane-1-carboxamide?
The IUPAC name of 1-cyano-N-(1-thiophen-3-ylethyl)cycloheptane-1-carboxamide (CID 55127042) is 1-cyano-N-(1-thiophen-3-ylethyl)cycloheptane-1-carboxamide.
What is the SMILES notation for 1-cyano-N-(1-thiophen-3-ylethyl)cycloheptane-1-carboxamide?
The canonical SMILES for 1-cyano-N-(1-thiophen-3-ylethyl)cycloheptane-1-carboxamide is CC(NC(=O)C1(C#N)CCCCCC1)c1ccsc1.
What is the InChIKey of 1-cyano-N-(1-thiophen-3-ylethyl)cycloheptane-1-carboxamide?
The InChIKey is JQSQRXFAGMEVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-12(13-6-9-19-10-13)17-14(18)15(11-16)7-4-2-3-5-8-15/h6,9-10,12H,2-5,7-8H2,1H3,(H,17,18).
What are the key properties of 1-cyano-N-(1-thiophen-3-ylethyl)cycloheptane-1-carboxamide?
1-cyano-N-(1-thiophen-3-ylethyl)cycloheptane-1-carboxamide has a molecular weight of 276.40 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-(1-thiophen-3-ylethyl)cycloheptane-1-carboxamide is sourced from PubChem (CID 55127042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).