3,4-dichloro-N-(8-cyanooctyl)-1,2-thiazole-5-carboxamide

C13H17Cl2N3OS — CID 70165680

IUPAC3,4-dichloro-N-(8-cyanooctyl)-1,2-thiazole-5-carboxamide
SMILESN#CCCCCCCCCNC(=O)c1snc(Cl)c1Cl
InChIInChI=1S/C13H17Cl2N3OS/c14-10-11(20-18-12(10)15)13(19)17-9-7-5-3-1-2-4-6-8-16/h1-7,9H2,(H,17,19)
InChIKeyCXLZNNYVFWSDFY-UHFFFAOYSA-N
MW334.27 g/mol
LogP4.43
Rot. Bonds9

About 3,4-dichloro-N-(8-cyanooctyl)-1,2-thiazole-5-carboxamide

3,4-dichloro-N-(8-cyanooctyl)-1,2-thiazole-5-carboxamide (PubChem CID 70165680) has the molecular formula C13H17Cl2N3OS and a molecular weight of 334.27 g/mol. Its IUPAC name is 3,4-dichloro-N-(8-cyanooctyl)-1,2-thiazole-5-carboxamide.

Molecular Properties

Compound Name3,4-dichloro-N-(8-cyanooctyl)-1,2-thiazole-5-carboxamide
PubChem CID70165680
Molecular FormulaC13H17Cl2N3OS
Molecular Weight334.27 g/mol
Exact Mass333.05
IUPAC Name3,4-dichloro-N-(8-cyanooctyl)-1,2-thiazole-5-carboxamide
SMILESN#CCCCCCCCCNC(=O)c1snc(Cl)c1Cl
InChIInChI=1S/C13H17Cl2N3OS/c14-10-11(20-18-12(10)15)13(19)17-9-7-5-3-1-2-4-6-8-16/h1-7,9H2,(H,17,19)
InChIKeyCXLZNNYVFWSDFY-UHFFFAOYSA-N
XLogP4.43
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.27
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(4-cyanobutyl)thiophene-2-carboxamide
CID 80645274
1-N,4-N-bis(5-cyanopentyl)benzene-1,4-dicarboxamide
CID 11783188
5-cyanopentylcarbamic acid;hydrochloride
CID 88781011
5,6-dichloro-N-(4-cyanobutyl)pyridine-3-carboxamide
CID 63284447
3,6-dichloro-N-(4-cyanobutyl)pyridine-2-carboxamide
CID 63284311
6-chloro-N-(4-cyanobutyl)pyridine-2-carboxamide
CID 63284925
3,4-dichloro-N-[cyano(phenyl)methyl]-1,2-thiazole-5-carboxamide
CID 54115728
2-chloro-N-(4-cyanobutyl)-5-hydroxybenzamide
CID 106501017
4-chloro-N-(4-cyanobutyl)-3-fluorobenzamide
CID 113343444
2-chloro-N-(3-cyanopropyl)benzamide
CID 62666629
N-(2-cyanoethyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 65204219
N-(5-cyanopentyl)-2,2,2-trifluoroacetamide
CID 130012441

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-(8-cyanooctyl)-1,2-thiazole-5-carboxamide?
The IUPAC name of 3,4-dichloro-N-(8-cyanooctyl)-1,2-thiazole-5-carboxamide (CID 70165680) is 3,4-dichloro-N-(8-cyanooctyl)-1,2-thiazole-5-carboxamide.
What is the SMILES notation for 3,4-dichloro-N-(8-cyanooctyl)-1,2-thiazole-5-carboxamide?
The canonical SMILES for 3,4-dichloro-N-(8-cyanooctyl)-1,2-thiazole-5-carboxamide is N#CCCCCCCCCNC(=O)c1snc(Cl)c1Cl.
What is the InChIKey of 3,4-dichloro-N-(8-cyanooctyl)-1,2-thiazole-5-carboxamide?
The InChIKey is CXLZNNYVFWSDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N3OS/c14-10-11(20-18-12(10)15)13(19)17-9-7-5-3-1-2-4-6-8-16/h1-7,9H2,(H,17,19).
What are the key properties of 3,4-dichloro-N-(8-cyanooctyl)-1,2-thiazole-5-carboxamide?
3,4-dichloro-N-(8-cyanooctyl)-1,2-thiazole-5-carboxamide has a molecular weight of 334.27 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-(8-cyanooctyl)-1,2-thiazole-5-carboxamide is sourced from PubChem (CID 70165680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).