4-[6-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)propanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methylbenzamide

C25H22N6O2S — CID 167684727

IUPAC4-[6-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)propanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cn3c(n2)sc2cc(C(=O)CCc4nncn4C4CC4)ccc23)cc1
InChIInChI=1S/C25H22N6O2S/c1-26-24(33)16-4-2-15(3-5-16)19-13-30-20-9-6-17(12-22(20)34-25(30)28-19)21(32)10-11-23-29-27-14-31(23)18-7-8-18/h2-6,9,12-14,18H,7-8,10-11H2,1H3,(H,26,33)
InChIKeyWAYQMZQDOTYMPB-UHFFFAOYSA-N
MW470.56 g/mol
LogP4.32
Rot. Bonds7

About 4-[6-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)propanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methylbenzamide

4-[6-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)propanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methylbenzamide (PubChem CID 167684727) has the molecular formula C25H22N6O2S and a molecular weight of 470.56 g/mol. Its IUPAC name is 4-[6-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)propanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[6-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)propanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methylbenzamide
PubChem CID167684727
Molecular FormulaC25H22N6O2S
Molecular Weight470.56 g/mol
Exact Mass470.15
IUPAC Name4-[6-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)propanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cn3c(n2)sc2cc(C(=O)CCc4nncn4C4CC4)ccc23)cc1
InChIInChI=1S/C25H22N6O2S/c1-26-24(33)16-4-2-15(3-5-16)19-13-30-20-9-6-17(12-22(20)34-25(30)28-19)21(32)10-11-23-29-27-14-31(23)18-7-8-18/h2-6,9,12-14,18H,7-8,10-11H2,1H3,(H,26,33)
InChIKeyWAYQMZQDOTYMPB-UHFFFAOYSA-N
XLogP4.32
TPSA94.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)propanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methylbenzamide?
The IUPAC name of 4-[6-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)propanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methylbenzamide (CID 167684727) is 4-[6-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)propanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methylbenzamide.
What is the SMILES notation for 4-[6-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)propanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methylbenzamide?
The canonical SMILES for 4-[6-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)propanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methylbenzamide is CNC(=O)c1ccc(-c2cn3c(n2)sc2cc(C(=O)CCc4nncn4C4CC4)ccc23)cc1.
What is the InChIKey of 4-[6-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)propanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methylbenzamide?
The InChIKey is WAYQMZQDOTYMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2S/c1-26-24(33)16-4-2-15(3-5-16)19-13-30-20-9-6-17(12-22(20)34-25(30)28-19)21(32)10-11-23-29-27-14-31(23)18-7-8-18/h2-6,9,12-14,18H,7-8,10-11H2,1H3,(H,26,33).
What are the key properties of 4-[6-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)propanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methylbenzamide?
4-[6-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)propanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methylbenzamide has a molecular weight of 470.56 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)propanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methylbenzamide is sourced from PubChem (CID 167684727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).