N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide

C21H20N6O2S — CID 43967883

IUPACN-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide
SMILESCOc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)c3nnc4n3CCC4)nc12
InChIInChI=1S/C21H20N6O2S/c1-13-7-8-15(29-2)17-18(13)30-21(23-17)27(12-14-5-3-9-22-11-14)20(28)19-25-24-16-6-4-10-26(16)19/h3,5,7-9,11H,4,6,10,12H2,1-2H3
InChIKeyQDOWKTOAEQCYFR-UHFFFAOYSA-N
MW420.50 g/mol
LogP3.39
Rot. Bonds5

About N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide

N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide (PubChem CID 43967883) has the molecular formula C21H20N6O2S and a molecular weight of 420.50 g/mol. Its IUPAC name is N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide
PubChem CID43967883
Molecular FormulaC21H20N6O2S
Molecular Weight420.50 g/mol
Exact Mass420.14
IUPAC NameN-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide
SMILESCOc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)c3nnc4n3CCC4)nc12
InChIInChI=1S/C21H20N6O2S/c1-13-7-8-15(29-2)17-18(13)30-21(23-17)27(12-14-5-3-9-22-11-14)20(28)19-25-24-16-6-4-10-26(16)19/h3,5,7-9,11H,4,6,10,12H2,1-2H3
InChIKeyQDOWKTOAEQCYFR-UHFFFAOYSA-N
XLogP3.39
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide with MolForge

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Related Compounds

N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclobutanecarboxamide
CID 43967888
4-methoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40508358
N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide
CID 43967504
3,5-dimethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40996027
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 40508365
5-bromo-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 18572630
3-bromo-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40996025
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-(1,2,4-triazol-1-yl)acetamide
CID 43967882
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenoxy-N-(pyridin-3-ylmethyl)benzamide
CID 40996072
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41362905
2-(5-chlorothiophen-2-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 41340941
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41319228

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide?
The IUPAC name of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide (CID 43967883) is N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide.
What is the SMILES notation for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide?
The canonical SMILES for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide is COc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)c3nnc4n3CCC4)nc12.
What is the InChIKey of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide?
The InChIKey is QDOWKTOAEQCYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2S/c1-13-7-8-15(29-2)17-18(13)30-21(23-17)27(12-14-5-3-9-22-11-14)20(28)19-25-24-16-6-4-10-26(16)19/h3,5,7-9,11H,4,6,10,12H2,1-2H3.
What are the key properties of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide?
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide has a molecular weight of 420.50 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide is sourced from PubChem (CID 43967883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).