1-cyano-N-[3-(1,3-dithian-2-yl)phenyl]cyclopentane-1-carboxamide

C17H20N2OS2 — CID 39629590

IUPAC1-cyano-N-[3-(1,3-dithian-2-yl)phenyl]cyclopentane-1-carboxamide
SMILESN#CC1(C(=O)Nc2cccc(C3SCCCS3)c2)CCCC1
InChIInChI=1S/C17H20N2OS2/c18-12-17(7-1-2-8-17)16(20)19-14-6-3-5-13(11-14)15-21-9-4-10-22-15/h3,5-6,11,15H,1-2,4,7-10H2,(H,19,20)
InChIKeyYPFGSFOISNZPCD-UHFFFAOYSA-N
MW332.49 g/mol
LogP4.58
Rot. Bonds3

About 1-cyano-N-[3-(1,3-dithian-2-yl)phenyl]cyclopentane-1-carboxamide

1-cyano-N-[3-(1,3-dithian-2-yl)phenyl]cyclopentane-1-carboxamide (PubChem CID 39629590) has the molecular formula C17H20N2OS2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 1-cyano-N-[3-(1,3-dithian-2-yl)phenyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-cyano-N-[3-(1,3-dithian-2-yl)phenyl]cyclopentane-1-carboxamide
PubChem CID39629590
Molecular FormulaC17H20N2OS2
Molecular Weight332.49 g/mol
Exact Mass332.10
IUPAC Name1-cyano-N-[3-(1,3-dithian-2-yl)phenyl]cyclopentane-1-carboxamide
SMILESN#CC1(C(=O)Nc2cccc(C3SCCCS3)c2)CCCC1
InChIInChI=1S/C17H20N2OS2/c18-12-17(7-1-2-8-17)16(20)19-14-6-3-5-13(11-14)15-21-9-4-10-22-15/h3,5-6,11,15H,1-2,4,7-10H2,(H,19,20)
InChIKeyYPFGSFOISNZPCD-UHFFFAOYSA-N
XLogP4.58
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 51246637
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1-cyano-N-(3-methylphenyl)cyclopropane-1-carboxamide
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N-[3-(1,3-dithian-2-yl)phenyl]-2-methoxyacetamide
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1-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxamide
CID 51224356
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CID 37352833
N-(1,3-benzodioxol-5-yl)-1-cyanocyclohexane-1-carboxamide
CID 61459502

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[3-(1,3-dithian-2-yl)phenyl]cyclopentane-1-carboxamide?
The IUPAC name of 1-cyano-N-[3-(1,3-dithian-2-yl)phenyl]cyclopentane-1-carboxamide (CID 39629590) is 1-cyano-N-[3-(1,3-dithian-2-yl)phenyl]cyclopentane-1-carboxamide.
What is the SMILES notation for 1-cyano-N-[3-(1,3-dithian-2-yl)phenyl]cyclopentane-1-carboxamide?
The canonical SMILES for 1-cyano-N-[3-(1,3-dithian-2-yl)phenyl]cyclopentane-1-carboxamide is N#CC1(C(=O)Nc2cccc(C3SCCCS3)c2)CCCC1.
What is the InChIKey of 1-cyano-N-[3-(1,3-dithian-2-yl)phenyl]cyclopentane-1-carboxamide?
The InChIKey is YPFGSFOISNZPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS2/c18-12-17(7-1-2-8-17)16(20)19-14-6-3-5-13(11-14)15-21-9-4-10-22-15/h3,5-6,11,15H,1-2,4,7-10H2,(H,19,20).
What are the key properties of 1-cyano-N-[3-(1,3-dithian-2-yl)phenyl]cyclopentane-1-carboxamide?
1-cyano-N-[3-(1,3-dithian-2-yl)phenyl]cyclopentane-1-carboxamide has a molecular weight of 332.49 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-[3-(1,3-dithian-2-yl)phenyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 39629590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).