N-(3-cyanothiolan-3-yl)-2-methyl-3-pyridin-2-ylbenzamide

C18H17N3OS — CID 75389234

IUPACN-(3-cyanothiolan-3-yl)-2-methyl-3-pyridin-2-ylbenzamide
SMILESCc1c(C(=O)NC2(C#N)CCSC2)cccc1-c1ccccn1
InChIInChI=1S/C18H17N3OS/c1-13-14(16-7-2-3-9-20-16)5-4-6-15(13)17(22)21-18(11-19)8-10-23-12-18/h2-7,9H,8,10,12H2,1H3,(H,21,22)
InChIKeyNUJZUCQEDMIDGY-UHFFFAOYSA-N
MW323.42 g/mol
LogP3.19
Rot. Bonds3

About N-(3-cyanothiolan-3-yl)-2-methyl-3-pyridin-2-ylbenzamide

N-(3-cyanothiolan-3-yl)-2-methyl-3-pyridin-2-ylbenzamide (PubChem CID 75389234) has the molecular formula C18H17N3OS and a molecular weight of 323.42 g/mol. Its IUPAC name is N-(3-cyanothiolan-3-yl)-2-methyl-3-pyridin-2-ylbenzamide.

Molecular Properties

Compound NameN-(3-cyanothiolan-3-yl)-2-methyl-3-pyridin-2-ylbenzamide
PubChem CID75389234
Molecular FormulaC18H17N3OS
Molecular Weight323.42 g/mol
Exact Mass323.11
IUPAC NameN-(3-cyanothiolan-3-yl)-2-methyl-3-pyridin-2-ylbenzamide
SMILESCc1c(C(=O)NC2(C#N)CCSC2)cccc1-c1ccccn1
InChIInChI=1S/C18H17N3OS/c1-13-14(16-7-2-3-9-20-16)5-4-6-15(13)17(22)21-18(11-19)8-10-23-12-18/h2-7,9H,8,10,12H2,1H3,(H,21,22)
InChIKeyNUJZUCQEDMIDGY-UHFFFAOYSA-N
XLogP3.19
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(3-cyanothiolan-3-yl)-2-methyl-3-pyridin-2-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanothiolan-3-yl)-2-methyl-3-pyridin-2-ylbenzamide?
The IUPAC name of N-(3-cyanothiolan-3-yl)-2-methyl-3-pyridin-2-ylbenzamide (CID 75389234) is N-(3-cyanothiolan-3-yl)-2-methyl-3-pyridin-2-ylbenzamide.
What is the SMILES notation for N-(3-cyanothiolan-3-yl)-2-methyl-3-pyridin-2-ylbenzamide?
The canonical SMILES for N-(3-cyanothiolan-3-yl)-2-methyl-3-pyridin-2-ylbenzamide is Cc1c(C(=O)NC2(C#N)CCSC2)cccc1-c1ccccn1.
What is the InChIKey of N-(3-cyanothiolan-3-yl)-2-methyl-3-pyridin-2-ylbenzamide?
The InChIKey is NUJZUCQEDMIDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS/c1-13-14(16-7-2-3-9-20-16)5-4-6-15(13)17(22)21-18(11-19)8-10-23-12-18/h2-7,9H,8,10,12H2,1H3,(H,21,22).
What are the key properties of N-(3-cyanothiolan-3-yl)-2-methyl-3-pyridin-2-ylbenzamide?
N-(3-cyanothiolan-3-yl)-2-methyl-3-pyridin-2-ylbenzamide has a molecular weight of 323.42 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanothiolan-3-yl)-2-methyl-3-pyridin-2-ylbenzamide is sourced from PubChem (CID 75389234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).