2-cyano-5-(dimethylamino)-N-heptyl-1,3-dithiane-2-carboxamide

C15H27N3OS2 — CID 13335485

IUPAC2-cyano-5-(dimethylamino)-N-heptyl-1,3-dithiane-2-carboxamide
SMILESCCCCCCCNC(=O)C1(C#N)SCC(N(C)C)CS1
InChIInChI=1S/C15H27N3OS2/c1-4-5-6-7-8-9-17-14(19)15(12-16)20-10-13(11-21-15)18(2)3/h13H,4-11H2,1-3H3,(H,17,19)
InChIKeyREYVSWDYRPEHHZ-UHFFFAOYSA-N
MW329.54 g/mol
LogP2.70
Rot. Bonds8

About 2-cyano-5-(dimethylamino)-N-heptyl-1,3-dithiane-2-carboxamide

2-cyano-5-(dimethylamino)-N-heptyl-1,3-dithiane-2-carboxamide (PubChem CID 13335485) has the molecular formula C15H27N3OS2 and a molecular weight of 329.54 g/mol. Its IUPAC name is 2-cyano-5-(dimethylamino)-N-heptyl-1,3-dithiane-2-carboxamide.

Molecular Properties

Compound Name2-cyano-5-(dimethylamino)-N-heptyl-1,3-dithiane-2-carboxamide
PubChem CID13335485
Molecular FormulaC15H27N3OS2
Molecular Weight329.54 g/mol
Exact Mass329.16
IUPAC Name2-cyano-5-(dimethylamino)-N-heptyl-1,3-dithiane-2-carboxamide
SMILESCCCCCCCNC(=O)C1(C#N)SCC(N(C)C)CS1
InChIInChI=1S/C15H27N3OS2/c1-4-5-6-7-8-9-17-14(19)15(12-16)20-10-13(11-21-15)18(2)3/h13H,4-11H2,1-3H3,(H,17,19)
InChIKeyREYVSWDYRPEHHZ-UHFFFAOYSA-N
XLogP2.70
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.54
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-5-(dimethylamino)-N-heptyl-1,3-dithiane-2-carboxamide?
The IUPAC name of 2-cyano-5-(dimethylamino)-N-heptyl-1,3-dithiane-2-carboxamide (CID 13335485) is 2-cyano-5-(dimethylamino)-N-heptyl-1,3-dithiane-2-carboxamide.
What is the SMILES notation for 2-cyano-5-(dimethylamino)-N-heptyl-1,3-dithiane-2-carboxamide?
The canonical SMILES for 2-cyano-5-(dimethylamino)-N-heptyl-1,3-dithiane-2-carboxamide is CCCCCCCNC(=O)C1(C#N)SCC(N(C)C)CS1.
What is the InChIKey of 2-cyano-5-(dimethylamino)-N-heptyl-1,3-dithiane-2-carboxamide?
The InChIKey is REYVSWDYRPEHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3OS2/c1-4-5-6-7-8-9-17-14(19)15(12-16)20-10-13(11-21-15)18(2)3/h13H,4-11H2,1-3H3,(H,17,19).
What are the key properties of 2-cyano-5-(dimethylamino)-N-heptyl-1,3-dithiane-2-carboxamide?
2-cyano-5-(dimethylamino)-N-heptyl-1,3-dithiane-2-carboxamide has a molecular weight of 329.54 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-5-(dimethylamino)-N-heptyl-1,3-dithiane-2-carboxamide is sourced from PubChem (CID 13335485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).