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

C23H28ClN7O2S — CID 87944414

IUPAC3-[[7-(4-methylpiperazin-1-yl)-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(N4CCN(C)CC4)nc32)s1.Cl
InChIInChI=1S/C23H27N7O2S.ClH/c1-13(2)32-17-6-4-14(21(24)31)12-16(17)26-23-28-20-18(33-23)7-5-15-19(20)27-22(25-15)30-10-8-29(3)9-11-30;/h4-7,12-13H,8-11H2,1-3H3,(H2,24,31)(H,25,27)(H,26,28);1H
InChIKeyLYAGVWPVZJLUPT-UHFFFAOYSA-N
MW502.04 g/mol
LogP3.98
Rot. Bonds6

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

3-[[7-(4-methylpiperazin-1-yl)-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzamide;hydrochloride (PubChem CID 87944414) has the molecular formula C23H28ClN7O2S and a molecular weight of 502.04 g/mol. Its IUPAC name is 3-[[7-(4-methylpiperazin-1-yl)-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzamide;hydrochloride.

Molecular Properties

Compound Name3-[[7-(4-methylpiperazin-1-yl)-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzamide;hydrochloride
PubChem CID87944414
Molecular FormulaC23H28ClN7O2S
Molecular Weight502.04 g/mol
Exact Mass501.17
IUPAC Name3-[[7-(4-methylpiperazin-1-yl)-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(N4CCN(C)CC4)nc32)s1.Cl
InChIInChI=1S/C23H27N7O2S.ClH/c1-13(2)32-17-6-4-14(21(24)31)12-16(17)26-23-28-20-18(33-23)7-5-15-19(20)27-22(25-15)30-10-8-29(3)9-11-30;/h4-7,12-13H,8-11H2,1-3H3,(H2,24,31)(H,25,27)(H,26,28);1H
InChIKeyLYAGVWPVZJLUPT-UHFFFAOYSA-N
XLogP3.98
TPSA112.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.04
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-(4-methylpiperazin-1-yl)-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzamide;hydrochloride?
The IUPAC name of 3-[[7-(4-methylpiperazin-1-yl)-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzamide;hydrochloride (CID 87944414) is 3-[[7-(4-methylpiperazin-1-yl)-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzamide;hydrochloride.
What is the SMILES notation for 3-[[7-(4-methylpiperazin-1-yl)-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzamide;hydrochloride?
The canonical SMILES for 3-[[7-(4-methylpiperazin-1-yl)-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(N4CCN(C)CC4)nc32)s1.Cl.
What is the InChIKey of 3-[[7-(4-methylpiperazin-1-yl)-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzamide;hydrochloride?
The InChIKey is LYAGVWPVZJLUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2S.ClH/c1-13(2)32-17-6-4-14(21(24)31)12-16(17)26-23-28-20-18(33-23)7-5-15-19(20)27-22(25-15)30-10-8-29(3)9-11-30;/h4-7,12-13H,8-11H2,1-3H3,(H2,24,31)(H,25,27)(H,26,28);1H.
What are the key properties of 3-[[7-(4-methylpiperazin-1-yl)-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzamide;hydrochloride?
3-[[7-(4-methylpiperazin-1-yl)-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzamide;hydrochloride has a molecular weight of 502.04 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(4-methylpiperazin-1-yl)-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzamide;hydrochloride is sourced from PubChem (CID 87944414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).