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

C23H27N7O2S — CID 87944415

IUPAC3-[[7-(4-methylpiperazin-1-yl)-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(N)=O)cc1Nc1nc2c(ccc3[nH]c(N4CCN(C)CC4)nc32)s1
InChIInChI=1S/C23H27N7O2S/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)
InChIKeyNHTOAKPZSALJRF-UHFFFAOYSA-N
MW465.58 g/mol
LogP3.55
Rot. Bonds6

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

3-[[7-(4-methylpiperazin-1-yl)-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzamide (PubChem CID 87944415) has the molecular formula C23H27N7O2S and a molecular weight of 465.58 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.

Molecular Properties

Compound Name3-[[7-(4-methylpiperazin-1-yl)-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzamide
PubChem CID87944415
Molecular FormulaC23H27N7O2S
Molecular Weight465.58 g/mol
Exact Mass465.19
IUPAC Name3-[[7-(4-methylpiperazin-1-yl)-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(N)=O)cc1Nc1nc2c(ccc3[nH]c(N4CCN(C)CC4)nc32)s1
InChIInChI=1S/C23H27N7O2S/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)
InChIKeyNHTOAKPZSALJRF-UHFFFAOYSA-N
XLogP3.55
TPSA112.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.55
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?
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 (CID 87944415) is 3-[[7-(4-methylpiperazin-1-yl)-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzamide.
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?
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 is CC(C)Oc1ccc(C(N)=O)cc1Nc1nc2c(ccc3[nH]c(N4CCN(C)CC4)nc32)s1.
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?
The InChIKey is NHTOAKPZSALJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2S/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).
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?
3-[[7-(4-methylpiperazin-1-yl)-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzamide has a molecular weight of 465.58 g/mol, XLogP of 3.55, 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 is sourced from PubChem (CID 87944415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).