methyl 2-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoylamino]-1,3-benzothiazole-6-carboxylate

C20H19N7O3S — CID 171484381

IUPACmethyl 2-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoylamino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)Nc3cccc(-c4nncn4C(C)C)n3)sc2c1
InChIInChI=1S/C20H19N7O3S/c1-11(2)27-10-21-26-17(27)14-5-4-6-16(22-14)24-19(29)25-20-23-13-8-7-12(18(28)30-3)9-15(13)31-20/h4-11H,1-3H3,(H2,22,23,24,25,29)
InChIKeyCUZYYEMZZZRIOI-UHFFFAOYSA-N
MW437.49 g/mol
LogP3.96
Rot. Bonds5

About methyl 2-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoylamino]-1,3-benzothiazole-6-carboxylate

methyl 2-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoylamino]-1,3-benzothiazole-6-carboxylate (PubChem CID 171484381) has the molecular formula C20H19N7O3S and a molecular weight of 437.49 g/mol. Its IUPAC name is methyl 2-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoylamino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoylamino]-1,3-benzothiazole-6-carboxylate
PubChem CID171484381
Molecular FormulaC20H19N7O3S
Molecular Weight437.49 g/mol
Exact Mass437.13
IUPAC Namemethyl 2-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoylamino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)Nc3cccc(-c4nncn4C(C)C)n3)sc2c1
InChIInChI=1S/C20H19N7O3S/c1-11(2)27-10-21-26-17(27)14-5-4-6-16(22-14)24-19(29)25-20-23-13-8-7-12(18(28)30-3)9-15(13)31-20/h4-11H,1-3H3,(H2,22,23,24,25,29)
InChIKeyCUZYYEMZZZRIOI-UHFFFAOYSA-N
XLogP3.96
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoylamino]-1,3-benzothiazole-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-{2-[3-Pyridin-4-yl-5-(thiazol-2-ylcarbamoylmethylsulfanyl)-[1,2,4]triazol-1-yl]-acetylamino}-benzoic acid methyl ester
CID 3178012
ethyl 4-[({[4-allyl-5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4H-1,2,4-triazol-3-yl]thio}acetyl)amino]benzoate
CID 2946750
Ethyl 4-(3-{3-[(thiophen-2-YL)methyl]-3H-imidazo[4,5-B]pyridin-2-YL}propanamido)benzoate
CID 16009266
Methyl 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate
CID 127041444
2-[4-[1-[1-(Thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid
CID 127041445
ethyl 2-(1-methyl-1H-pyrazole-3-amido)-1,3-benzothiazole-6-carboxylate
CID 25284702
Methyl 4-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetamido)benzoate
CID 982883
methyl 2-(1,3-dimethyl-1H-pyrazole-5-carboxamido)benzo[d]thiazole-6-carboxylate
CID 16952817
methyl 2-(1-methyl-1H-pyrazole-5-amido)-1,3-benzothiazole-6-carboxylate
CID 25284532
methyl 2-(1-ethyl-5-methyl-1H-pyrazole-3-amido)-1,3-benzothiazole-6-carboxylate
CID 25855630
Ethyl 2-{4-[5-(thiophen-2-YL)-7-(trifluoromethyl)pyrazolo[1,5-A]pyrimidine-2-amido]benzamido}-1,3-benzothiazole-6-carboxylate
CID 46368564
1-Ethyl-2-(6-trifluoromethyl-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid methyl ester
CID 86656864

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoylamino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoylamino]-1,3-benzothiazole-6-carboxylate (CID 171484381) is methyl 2-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoylamino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoylamino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoylamino]-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2nc(NC(=O)Nc3cccc(-c4nncn4C(C)C)n3)sc2c1.
What is the InChIKey of methyl 2-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoylamino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is CUZYYEMZZZRIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O3S/c1-11(2)27-10-21-26-17(27)14-5-4-6-16(22-14)24-19(29)25-20-23-13-8-7-12(18(28)30-3)9-15(13)31-20/h4-11H,1-3H3,(H2,22,23,24,25,29).
What are the key properties of methyl 2-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoylamino]-1,3-benzothiazole-6-carboxylate?
methyl 2-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoylamino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 437.49 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoylamino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 171484381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).