N-(1-adamantyl)-4-cyano-N-(2-cyanoethyl)thiophene-2-carboxamide

C19H21N3OS — CID 99823504

IUPACN-(1-adamantyl)-4-cyano-N-(2-cyanoethyl)thiophene-2-carboxamide
SMILESN#CCCN(C(=O)c1cc(C#N)cs1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H21N3OS/c20-2-1-3-22(18(23)17-7-16(11-21)12-24-17)19-8-13-4-14(9-19)6-15(5-13)10-19/h7,12-15H,1,3-6,8-10H2
InChIKeyFNLVAEMRQDKGEL-UHFFFAOYSA-N
MW339.46 g/mol
LogP3.94
Rot. Bonds4

About N-(1-adamantyl)-4-cyano-N-(2-cyanoethyl)thiophene-2-carboxamide

N-(1-adamantyl)-4-cyano-N-(2-cyanoethyl)thiophene-2-carboxamide (PubChem CID 99823504) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is N-(1-adamantyl)-4-cyano-N-(2-cyanoethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-cyano-N-(2-cyanoethyl)thiophene-2-carboxamide
PubChem CID99823504
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC NameN-(1-adamantyl)-4-cyano-N-(2-cyanoethyl)thiophene-2-carboxamide
SMILESN#CCCN(C(=O)c1cc(C#N)cs1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H21N3OS/c20-2-1-3-22(18(23)17-7-16(11-21)12-24-17)19-8-13-4-14(9-19)6-15(5-13)10-19/h7,12-15H,1,3-6,8-10H2
InChIKeyFNLVAEMRQDKGEL-UHFFFAOYSA-N
XLogP3.94
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4-cyano-N-(2-cyanoethyl)thiophene-2-carboxamide?
The IUPAC name of N-(1-adamantyl)-4-cyano-N-(2-cyanoethyl)thiophene-2-carboxamide (CID 99823504) is N-(1-adamantyl)-4-cyano-N-(2-cyanoethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-4-cyano-N-(2-cyanoethyl)thiophene-2-carboxamide?
The canonical SMILES for N-(1-adamantyl)-4-cyano-N-(2-cyanoethyl)thiophene-2-carboxamide is N#CCCN(C(=O)c1cc(C#N)cs1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-4-cyano-N-(2-cyanoethyl)thiophene-2-carboxamide?
The InChIKey is FNLVAEMRQDKGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c20-2-1-3-22(18(23)17-7-16(11-21)12-24-17)19-8-13-4-14(9-19)6-15(5-13)10-19/h7,12-15H,1,3-6,8-10H2.
What are the key properties of N-(1-adamantyl)-4-cyano-N-(2-cyanoethyl)thiophene-2-carboxamide?
N-(1-adamantyl)-4-cyano-N-(2-cyanoethyl)thiophene-2-carboxamide has a molecular weight of 339.46 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4-cyano-N-(2-cyanoethyl)thiophene-2-carboxamide is sourced from PubChem (CID 99823504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).