N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2,1,3-benzothiadiazole-5-carboxamide

C18H16N6O2S2 — CID 71793388

IUPACN-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESO=C(NCCn1nc(-c2cccs2)n(C2CC2)c1=O)c1ccc2nsnc2c1
InChIInChI=1S/C18H16N6O2S2/c25-17(11-3-6-13-14(10-11)22-28-21-13)19-7-8-23-18(26)24(12-4-5-12)16(20-23)15-2-1-9-27-15/h1-3,6,9-10,12H,4-5,7-8H2,(H,19,25)
InChIKeyZLHKBYHUCCUGPG-UHFFFAOYSA-N
MW412.50 g/mol
LogP2.54
Rot. Bonds6

About N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2,1,3-benzothiadiazole-5-carboxamide

N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 71793388) has the molecular formula C18H16N6O2S2 and a molecular weight of 412.50 g/mol. Its IUPAC name is N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2,1,3-benzothiadiazole-5-carboxamide
PubChem CID71793388
Molecular FormulaC18H16N6O2S2
Molecular Weight412.50 g/mol
Exact Mass412.08
IUPAC NameN-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESO=C(NCCn1nc(-c2cccs2)n(C2CC2)c1=O)c1ccc2nsnc2c1
InChIInChI=1S/C18H16N6O2S2/c25-17(11-3-6-13-14(10-11)22-28-21-13)19-7-8-23-18(26)24(12-4-5-12)16(20-23)15-2-1-9-27-15/h1-3,6,9-10,12H,4-5,7-8H2,(H,19,25)
InChIKeyZLHKBYHUCCUGPG-UHFFFAOYSA-N
XLogP2.54
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-4-(trifluoromethyl)benzamide
CID 90541702
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-4-methylthiophene-2-carboxamide
CID 90541798
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2-methylbenzamide
CID 90541658
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]cyclobutanecarboxamide
CID 90541780
1-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-propan-2-ylurea
CID 90541844
1-cycloheptyl-3-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]urea
CID 90541855
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-4-propylthiadiazole-5-carboxamide
CID 90541792
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylpropanamide
CID 90541736
1-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-(2-methylphenyl)urea
CID 90541851
(E)-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylprop-2-enamide
CID 90541708
(1S)-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]cyclohex-3-ene-1-carboxamide
CID 97414176
1-(3-chlorophenyl)-3-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]urea
CID 90541818

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2,1,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2,1,3-benzothiadiazole-5-carboxamide (CID 71793388) is N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2,1,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2,1,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2,1,3-benzothiadiazole-5-carboxamide is O=C(NCCn1nc(-c2cccs2)n(C2CC2)c1=O)c1ccc2nsnc2c1.
What is the InChIKey of N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2,1,3-benzothiadiazole-5-carboxamide?
The InChIKey is ZLHKBYHUCCUGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2S2/c25-17(11-3-6-13-14(10-11)22-28-21-13)19-7-8-23-18(26)24(12-4-5-12)16(20-23)15-2-1-9-27-15/h1-3,6,9-10,12H,4-5,7-8H2,(H,19,25).
What are the key properties of N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2,1,3-benzothiadiazole-5-carboxamide?
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 412.50 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 71793388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).