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

C19H20ClN5O2S — CID 87944168

IUPAC3-[(7-methyl-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide;hydrochloride
SMILESCc1nc2c(ccc3sc(Nc4cc(C(N)=O)ccc4OC(C)C)nc32)[nH]1.Cl
InChIInChI=1S/C19H19N5O2S.ClH/c1-9(2)26-14-6-4-11(18(20)25)8-13(14)23-19-24-17-15(27-19)7-5-12-16(17)22-10(3)21-12;/h4-9H,1-3H3,(H2,20,25)(H,21,22)(H,23,24);1H
InChIKeyDRKJSOICNCRPNL-UHFFFAOYSA-N
MW417.92 g/mol
LogP4.53
Rot. Bonds5

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

3-[(7-methyl-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide;hydrochloride (PubChem CID 87944168) has the molecular formula C19H20ClN5O2S and a molecular weight of 417.92 g/mol. Its IUPAC name is 3-[(7-methyl-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide;hydrochloride.

Molecular Properties

Compound Name3-[(7-methyl-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide;hydrochloride
PubChem CID87944168
Molecular FormulaC19H20ClN5O2S
Molecular Weight417.92 g/mol
Exact Mass417.10
IUPAC Name3-[(7-methyl-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide;hydrochloride
SMILESCc1nc2c(ccc3sc(Nc4cc(C(N)=O)ccc4OC(C)C)nc32)[nH]1.Cl
InChIInChI=1S/C19H19N5O2S.ClH/c1-9(2)26-14-6-4-11(18(20)25)8-13(14)23-19-24-17-15(27-19)7-5-12-16(17)22-10(3)21-12;/h4-9H,1-3H3,(H2,20,25)(H,21,22)(H,23,24);1H
InChIKeyDRKJSOICNCRPNL-UHFFFAOYSA-N
XLogP4.53
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-methyl-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide;hydrochloride?
The IUPAC name of 3-[(7-methyl-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide;hydrochloride (CID 87944168) is 3-[(7-methyl-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide;hydrochloride.
What is the SMILES notation for 3-[(7-methyl-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide;hydrochloride?
The canonical SMILES for 3-[(7-methyl-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide;hydrochloride is Cc1nc2c(ccc3sc(Nc4cc(C(N)=O)ccc4OC(C)C)nc32)[nH]1.Cl.
What is the InChIKey of 3-[(7-methyl-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide;hydrochloride?
The InChIKey is DRKJSOICNCRPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S.ClH/c1-9(2)26-14-6-4-11(18(20)25)8-13(14)23-19-24-17-15(27-19)7-5-12-16(17)22-10(3)21-12;/h4-9H,1-3H3,(H2,20,25)(H,21,22)(H,23,24);1H.
What are the key properties of 3-[(7-methyl-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide;hydrochloride?
3-[(7-methyl-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide;hydrochloride has a molecular weight of 417.92 g/mol, XLogP of 4.53, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-methyl-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide;hydrochloride is sourced from PubChem (CID 87944168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).