N,N-bis(2-cyanoethyl)-3-(4-methyl-1,3-thiazol-2-yl)benzamide

C17H16N4OS — CID 166211949

IUPACN,N-bis(2-cyanoethyl)-3-(4-methyl-1,3-thiazol-2-yl)benzamide
SMILESCc1csc(-c2cccc(C(=O)N(CCC#N)CCC#N)c2)n1
InChIInChI=1S/C17H16N4OS/c1-13-12-23-16(20-13)14-5-2-6-15(11-14)17(22)21(9-3-7-18)10-4-8-19/h2,5-6,11-12H,3-4,9-10H2,1H3
InChIKeyIDFFJEAAWNIFGK-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.39
Rot. Bonds6

About N,N-bis(2-cyanoethyl)-3-(4-methyl-1,3-thiazol-2-yl)benzamide

N,N-bis(2-cyanoethyl)-3-(4-methyl-1,3-thiazol-2-yl)benzamide (PubChem CID 166211949) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is N,N-bis(2-cyanoethyl)-3-(4-methyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound NameN,N-bis(2-cyanoethyl)-3-(4-methyl-1,3-thiazol-2-yl)benzamide
PubChem CID166211949
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC NameN,N-bis(2-cyanoethyl)-3-(4-methyl-1,3-thiazol-2-yl)benzamide
SMILESCc1csc(-c2cccc(C(=O)N(CCC#N)CCC#N)c2)n1
InChIInChI=1S/C17H16N4OS/c1-13-12-23-16(20-13)14-5-2-6-15(11-14)17(22)21(9-3-7-18)10-4-8-19/h2,5-6,11-12H,3-4,9-10H2,1H3
InChIKeyIDFFJEAAWNIFGK-UHFFFAOYSA-N
XLogP3.39
TPSA80.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-cyanoethyl)-3-(4-methyl-1,3-thiazol-2-yl)benzamide?
The IUPAC name of N,N-bis(2-cyanoethyl)-3-(4-methyl-1,3-thiazol-2-yl)benzamide (CID 166211949) is N,N-bis(2-cyanoethyl)-3-(4-methyl-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for N,N-bis(2-cyanoethyl)-3-(4-methyl-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for N,N-bis(2-cyanoethyl)-3-(4-methyl-1,3-thiazol-2-yl)benzamide is Cc1csc(-c2cccc(C(=O)N(CCC#N)CCC#N)c2)n1.
What is the InChIKey of N,N-bis(2-cyanoethyl)-3-(4-methyl-1,3-thiazol-2-yl)benzamide?
The InChIKey is IDFFJEAAWNIFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-13-12-23-16(20-13)14-5-2-6-15(11-14)17(22)21(9-3-7-18)10-4-8-19/h2,5-6,11-12H,3-4,9-10H2,1H3.
What are the key properties of N,N-bis(2-cyanoethyl)-3-(4-methyl-1,3-thiazol-2-yl)benzamide?
N,N-bis(2-cyanoethyl)-3-(4-methyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 324.41 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-cyanoethyl)-3-(4-methyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 166211949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).