[2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazol-6-yl]-[2-[2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazol-6-yl]-4-methylpiperazin-1-yl]methanone

C34H42N8OS2 — CID 69325214

IUPAC[2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazol-6-yl]-[2-[2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazol-6-yl]-4-methylpiperazin-1-yl]methanone
SMILESCN1CCN(C(=O)c2ccc3nc(N4CCN(C5CC5)CC4)sc3c2)C(c2ccc3nc(N4CCN(C5CC5)CC4)sc3c2)C1
InChIInChI=1S/C34H42N8OS2/c1-37-10-19-42(32(43)24-3-9-28-31(21-24)45-34(36-28)41-17-13-39(14-18-41)26-6-7-26)29(22-37)23-2-8-27-30(20-23)44-33(35-27)40-15-11-38(12-16-40)25-4-5-25/h2-3,8-9,20-21,25-26,29H,4-7,10-19,22H2,1H3
InChIKeySISQWCXMCGILIJ-UHFFFAOYSA-N
MW642.90 g/mol
LogP4.60
Rot. Bonds6

About [2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazol-6-yl]-[2-[2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazol-6-yl]-4-methylpiperazin-1-yl]methanone

[2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazol-6-yl]-[2-[2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazol-6-yl]-4-methylpiperazin-1-yl]methanone (PubChem CID 69325214) has the molecular formula C34H42N8OS2 and a molecular weight of 642.90 g/mol. Its IUPAC name is [2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazol-6-yl]-[2-[2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazol-6-yl]-4-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazol-6-yl]-[2-[2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazol-6-yl]-4-methylpiperazin-1-yl]methanone
PubChem CID69325214
Molecular FormulaC34H42N8OS2
Molecular Weight642.90 g/mol
Exact Mass642.29
IUPAC Name[2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazol-6-yl]-[2-[2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazol-6-yl]-4-methylpiperazin-1-yl]methanone
SMILESCN1CCN(C(=O)c2ccc3nc(N4CCN(C5CC5)CC4)sc3c2)C(c2ccc3nc(N4CCN(C5CC5)CC4)sc3c2)C1
InChIInChI=1S/C34H42N8OS2/c1-37-10-19-42(32(43)24-3-9-28-31(21-24)45-34(36-28)41-17-13-39(14-18-41)26-6-7-26)29(22-37)23-2-8-27-30(20-23)44-33(35-27)40-15-11-38(12-16-40)25-4-5-25/h2-3,8-9,20-21,25-26,29H,4-7,10-19,22H2,1H3
InChIKeySISQWCXMCGILIJ-UHFFFAOYSA-N
XLogP4.60
TPSA62.29 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.90
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazol-6-yl]-[2-[2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazol-6-yl]-4-methylpiperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazol-6-yl]-[2-[2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazol-6-yl]-4-methylpiperazin-1-yl]methanone?
The IUPAC name of [2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazol-6-yl]-[2-[2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazol-6-yl]-4-methylpiperazin-1-yl]methanone (CID 69325214) is [2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazol-6-yl]-[2-[2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazol-6-yl]-4-methylpiperazin-1-yl]methanone.
What is the SMILES notation for [2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazol-6-yl]-[2-[2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazol-6-yl]-4-methylpiperazin-1-yl]methanone?
The canonical SMILES for [2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazol-6-yl]-[2-[2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazol-6-yl]-4-methylpiperazin-1-yl]methanone is CN1CCN(C(=O)c2ccc3nc(N4CCN(C5CC5)CC4)sc3c2)C(c2ccc3nc(N4CCN(C5CC5)CC4)sc3c2)C1.
What is the InChIKey of [2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazol-6-yl]-[2-[2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazol-6-yl]-4-methylpiperazin-1-yl]methanone?
The InChIKey is SISQWCXMCGILIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N8OS2/c1-37-10-19-42(32(43)24-3-9-28-31(21-24)45-34(36-28)41-17-13-39(14-18-41)26-6-7-26)29(22-37)23-2-8-27-30(20-23)44-33(35-27)40-15-11-38(12-16-40)25-4-5-25/h2-3,8-9,20-21,25-26,29H,4-7,10-19,22H2,1H3.
What are the key properties of [2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazol-6-yl]-[2-[2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazol-6-yl]-4-methylpiperazin-1-yl]methanone?
[2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazol-6-yl]-[2-[2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazol-6-yl]-4-methylpiperazin-1-yl]methanone has a molecular weight of 642.90 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazol-6-yl]-[2-[2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazol-6-yl]-4-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 69325214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).