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

C18H19ClN6O2S — CID 87944017

IUPAC3-[(7-amino-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide;hydrochloride
SMILESCC(C)Oc1ccc(C(N)=O)cc1Nc1nc2c(ccc3[nH]c(N)nc32)s1.Cl
InChIInChI=1S/C18H18N6O2S.ClH/c1-8(2)26-12-5-3-9(16(19)25)7-11(12)22-18-24-15-13(27-18)6-4-10-14(15)23-17(20)21-10;/h3-8H,1-2H3,(H2,19,25)(H,22,24)(H3,20,21,23);1H
InChIKeyMHPWAXWPPCZCHW-UHFFFAOYSA-N
MW418.91 g/mol
LogP3.81
Rot. Bonds5

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

3-[(7-amino-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide;hydrochloride (PubChem CID 87944017) has the molecular formula C18H19ClN6O2S and a molecular weight of 418.91 g/mol. Its IUPAC name is 3-[(7-amino-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide;hydrochloride.

Molecular Properties

Compound Name3-[(7-amino-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide;hydrochloride
PubChem CID87944017
Molecular FormulaC18H19ClN6O2S
Molecular Weight418.91 g/mol
Exact Mass418.10
IUPAC Name3-[(7-amino-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide;hydrochloride
SMILESCC(C)Oc1ccc(C(N)=O)cc1Nc1nc2c(ccc3[nH]c(N)nc32)s1.Cl
InChIInChI=1S/C18H18N6O2S.ClH/c1-8(2)26-12-5-3-9(16(19)25)7-11(12)22-18-24-15-13(27-18)6-4-10-14(15)23-17(20)21-10;/h3-8H,1-2H3,(H2,19,25)(H,22,24)(H3,20,21,23);1H
InChIKeyMHPWAXWPPCZCHW-UHFFFAOYSA-N
XLogP3.81
TPSA131.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.91
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-amino-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide;hydrochloride?
The IUPAC name of 3-[(7-amino-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide;hydrochloride (CID 87944017) is 3-[(7-amino-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide;hydrochloride.
What is the SMILES notation for 3-[(7-amino-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide;hydrochloride?
The canonical SMILES for 3-[(7-amino-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide;hydrochloride is CC(C)Oc1ccc(C(N)=O)cc1Nc1nc2c(ccc3[nH]c(N)nc32)s1.Cl.
What is the InChIKey of 3-[(7-amino-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide;hydrochloride?
The InChIKey is MHPWAXWPPCZCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2S.ClH/c1-8(2)26-12-5-3-9(16(19)25)7-11(12)22-18-24-15-13(27-18)6-4-10-14(15)23-17(20)21-10;/h3-8H,1-2H3,(H2,19,25)(H,22,24)(H3,20,21,23);1H.
What are the key properties of 3-[(7-amino-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide;hydrochloride?
3-[(7-amino-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide;hydrochloride has a molecular weight of 418.91 g/mol, XLogP of 3.81, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-amino-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide;hydrochloride is sourced from PubChem (CID 87944017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).