N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-pyrrol-1-ylbenzamide

C22H17N5O2S — CID 108729006

IUPACN-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-pyrrol-1-ylbenzamide
SMILESCOc1ccc(-c2csc3nc(NC(=O)c4ccc(-n5cccc5)cc4)nn23)cc1
InChIInChI=1S/C22H17N5O2S/c1-29-18-10-6-15(7-11-18)19-14-30-22-24-21(25-27(19)22)23-20(28)16-4-8-17(9-5-16)26-12-2-3-13-26/h2-14H,1H3,(H,23,25,28)
InChIKeyDDWXOHNIRKQCPQ-UHFFFAOYSA-N
MW415.48 g/mol
LogP4.51
Rot. Bonds5

About N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-pyrrol-1-ylbenzamide

N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-pyrrol-1-ylbenzamide (PubChem CID 108729006) has the molecular formula C22H17N5O2S and a molecular weight of 415.48 g/mol. Its IUPAC name is N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-pyrrol-1-ylbenzamide.

Molecular Properties

Compound NameN-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-pyrrol-1-ylbenzamide
PubChem CID108729006
Molecular FormulaC22H17N5O2S
Molecular Weight415.48 g/mol
Exact Mass415.11
IUPAC NameN-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-pyrrol-1-ylbenzamide
SMILESCOc1ccc(-c2csc3nc(NC(=O)c4ccc(-n5cccc5)cc4)nn23)cc1
InChIInChI=1S/C22H17N5O2S/c1-29-18-10-6-15(7-11-18)19-14-30-22-24-21(25-27(19)22)23-20(28)16-4-8-17(9-5-16)26-12-2-3-13-26/h2-14H,1H3,(H,23,25,28)
InChIKeyDDWXOHNIRKQCPQ-UHFFFAOYSA-N
XLogP4.51
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(dimethylamino)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide
CID 108729046
N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3,4-dimethylbenzamide
CID 108729041
4-phenyl-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)benzamide
CID 108751770
N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,3-benzoxazole-5-carboxamide
CID 108811644
2-bromo-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide
CID 108752831
2-chloro-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
CID 108729063
N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide
CID 108729059
4-hexoxy-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)benzamide
CID 108751813
7-chloro-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1H-indole-2-carboxamide
CID 108729131
N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxo-4-phenylbutanamide
CID 108729091
N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3,4-dimethoxybenzamide
CID 108752185
N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-propan-2-ylbenzamide
CID 108728014

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-pyrrol-1-ylbenzamide?
The IUPAC name of N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-pyrrol-1-ylbenzamide (CID 108729006) is N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-pyrrol-1-ylbenzamide.
What is the SMILES notation for N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-pyrrol-1-ylbenzamide?
The canonical SMILES for N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-pyrrol-1-ylbenzamide is COc1ccc(-c2csc3nc(NC(=O)c4ccc(-n5cccc5)cc4)nn23)cc1.
What is the InChIKey of N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-pyrrol-1-ylbenzamide?
The InChIKey is DDWXOHNIRKQCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O2S/c1-29-18-10-6-15(7-11-18)19-14-30-22-24-21(25-27(19)22)23-20(28)16-4-8-17(9-5-16)26-12-2-3-13-26/h2-14H,1H3,(H,23,25,28).
What are the key properties of N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-pyrrol-1-ylbenzamide?
N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-pyrrol-1-ylbenzamide has a molecular weight of 415.48 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-pyrrol-1-ylbenzamide is sourced from PubChem (CID 108729006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).