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

C18H18ClN5O2S — CID 87944491

IUPAC3-(6H-imidazo[4,5-e][1,3]benzothiazol-2-ylamino)-4-propan-2-yloxybenzamide;hydrochloride
SMILESCC(C)Oc1ccc(C(N)=O)cc1Nc1nc2c(ccc3[nH]cnc32)s1.Cl
InChIInChI=1S/C18H17N5O2S.ClH/c1-9(2)25-13-5-3-10(17(19)24)7-12(13)22-18-23-16-14(26-18)6-4-11-15(16)21-8-20-11;/h3-9H,1-2H3,(H2,19,24)(H,20,21)(H,22,23);1H
InChIKeyAIJAPGSYZIVDJH-UHFFFAOYSA-N
MW403.90 g/mol
LogP4.22
Rot. Bonds5

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

3-(6H-imidazo[4,5-e][1,3]benzothiazol-2-ylamino)-4-propan-2-yloxybenzamide;hydrochloride (PubChem CID 87944491) has the molecular formula C18H18ClN5O2S and a molecular weight of 403.90 g/mol. Its IUPAC name is 3-(6H-imidazo[4,5-e][1,3]benzothiazol-2-ylamino)-4-propan-2-yloxybenzamide;hydrochloride.

Molecular Properties

Compound Name3-(6H-imidazo[4,5-e][1,3]benzothiazol-2-ylamino)-4-propan-2-yloxybenzamide;hydrochloride
PubChem CID87944491
Molecular FormulaC18H18ClN5O2S
Molecular Weight403.90 g/mol
Exact Mass403.09
IUPAC Name3-(6H-imidazo[4,5-e][1,3]benzothiazol-2-ylamino)-4-propan-2-yloxybenzamide;hydrochloride
SMILESCC(C)Oc1ccc(C(N)=O)cc1Nc1nc2c(ccc3[nH]cnc32)s1.Cl
InChIInChI=1S/C18H17N5O2S.ClH/c1-9(2)25-13-5-3-10(17(19)24)7-12(13)22-18-23-16-14(26-18)6-4-11-15(16)21-8-20-11;/h3-9H,1-2H3,(H2,19,24)(H,20,21)(H,22,23);1H
InChIKeyAIJAPGSYZIVDJH-UHFFFAOYSA-N
XLogP4.22
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.90
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(6H-imidazo[4,5-e][1,3]benzothiazol-2-ylamino)-4-propan-2-yloxybenzamide;hydrochloride?
The IUPAC name of 3-(6H-imidazo[4,5-e][1,3]benzothiazol-2-ylamino)-4-propan-2-yloxybenzamide;hydrochloride (CID 87944491) is 3-(6H-imidazo[4,5-e][1,3]benzothiazol-2-ylamino)-4-propan-2-yloxybenzamide;hydrochloride.
What is the SMILES notation for 3-(6H-imidazo[4,5-e][1,3]benzothiazol-2-ylamino)-4-propan-2-yloxybenzamide;hydrochloride?
The canonical SMILES for 3-(6H-imidazo[4,5-e][1,3]benzothiazol-2-ylamino)-4-propan-2-yloxybenzamide;hydrochloride is CC(C)Oc1ccc(C(N)=O)cc1Nc1nc2c(ccc3[nH]cnc32)s1.Cl.
What is the InChIKey of 3-(6H-imidazo[4,5-e][1,3]benzothiazol-2-ylamino)-4-propan-2-yloxybenzamide;hydrochloride?
The InChIKey is AIJAPGSYZIVDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S.ClH/c1-9(2)25-13-5-3-10(17(19)24)7-12(13)22-18-23-16-14(26-18)6-4-11-15(16)21-8-20-11;/h3-9H,1-2H3,(H2,19,24)(H,20,21)(H,22,23);1H.
What are the key properties of 3-(6H-imidazo[4,5-e][1,3]benzothiazol-2-ylamino)-4-propan-2-yloxybenzamide;hydrochloride?
3-(6H-imidazo[4,5-e][1,3]benzothiazol-2-ylamino)-4-propan-2-yloxybenzamide;hydrochloride has a molecular weight of 403.90 g/mol, XLogP of 4.22, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6H-imidazo[4,5-e][1,3]benzothiazol-2-ylamino)-4-propan-2-yloxybenzamide;hydrochloride is sourced from PubChem (CID 87944491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).