3-[(7-acetamido-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide;hydrochloride

C20H21ClN6O3S — CID 87944151

IUPAC3-[(7-acetamido-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide;hydrochloride
SMILESCC(=O)Nc1nc2c(ccc3sc(Nc4cc(C(N)=O)ccc4OC(C)C)nc32)[nH]1.Cl
InChIInChI=1S/C20H20N6O3S.ClH/c1-9(2)29-14-6-4-11(18(21)28)8-13(14)24-20-26-17-15(30-20)7-5-12-16(17)25-19(23-12)22-10(3)27;/h4-9H,1-3H3,(H2,21,28)(H,24,26)(H2,22,23,25,27);1H
InChIKeyXGEBDJJTBIUVEW-UHFFFAOYSA-N
MW460.95 g/mol
LogP4.18
Rot. Bonds6

About 3-[(7-acetamido-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide;hydrochloride

3-[(7-acetamido-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide;hydrochloride (PubChem CID 87944151) has the molecular formula C20H21ClN6O3S and a molecular weight of 460.95 g/mol. Its IUPAC name is 3-[(7-acetamido-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide;hydrochloride.

Molecular Properties

Compound Name3-[(7-acetamido-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide;hydrochloride
PubChem CID87944151
Molecular FormulaC20H21ClN6O3S
Molecular Weight460.95 g/mol
Exact Mass460.11
IUPAC Name3-[(7-acetamido-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide;hydrochloride
SMILESCC(=O)Nc1nc2c(ccc3sc(Nc4cc(C(N)=O)ccc4OC(C)C)nc32)[nH]1.Cl
InChIInChI=1S/C20H20N6O3S.ClH/c1-9(2)29-14-6-4-11(18(21)28)8-13(14)24-20-26-17-15(30-20)7-5-12-16(17)25-19(23-12)22-10(3)27;/h4-9H,1-3H3,(H2,21,28)(H,24,26)(H2,22,23,25,27);1H
InChIKeyXGEBDJJTBIUVEW-UHFFFAOYSA-N
XLogP4.18
TPSA135.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.95
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-acetamido-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide;hydrochloride?
The IUPAC name of 3-[(7-acetamido-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide;hydrochloride (CID 87944151) is 3-[(7-acetamido-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide;hydrochloride.
What is the SMILES notation for 3-[(7-acetamido-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide;hydrochloride?
The canonical SMILES for 3-[(7-acetamido-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide;hydrochloride is CC(=O)Nc1nc2c(ccc3sc(Nc4cc(C(N)=O)ccc4OC(C)C)nc32)[nH]1.Cl.
What is the InChIKey of 3-[(7-acetamido-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide;hydrochloride?
The InChIKey is XGEBDJJTBIUVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3S.ClH/c1-9(2)29-14-6-4-11(18(21)28)8-13(14)24-20-26-17-15(30-20)7-5-12-16(17)25-19(23-12)22-10(3)27;/h4-9H,1-3H3,(H2,21,28)(H,24,26)(H2,22,23,25,27);1H.
What are the key properties of 3-[(7-acetamido-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide;hydrochloride?
3-[(7-acetamido-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide;hydrochloride has a molecular weight of 460.95 g/mol, XLogP of 4.18, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-acetamido-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide;hydrochloride is sourced from PubChem (CID 87944151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).