1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-4-thiophen-2-ylbutan-1-one

C20H24N3OS2+ — CID 9237891

IUPAC1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESO=C(CCCc1cccs1)N1CC[NH+](Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C20H23N3OS2/c24-20(9-3-5-16-6-4-14-25-16)23-12-10-22(11-13-23)15-19-21-17-7-1-2-8-18(17)26-19/h1-2,4,6-8,14H,3,5,9-13,15H2/p+1
InChIKeyDMFRZZCHRYLGLW-UHFFFAOYSA-O
MW386.57 g/mol
LogP2.61
Rot. Bonds6

About 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-4-thiophen-2-ylbutan-1-one

1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-4-thiophen-2-ylbutan-1-one (PubChem CID 9237891) has the molecular formula C20H24N3OS2+ and a molecular weight of 386.57 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-4-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-4-thiophen-2-ylbutan-1-one
PubChem CID9237891
Molecular FormulaC20H24N3OS2+
Molecular Weight386.57 g/mol
Exact Mass386.14
IUPAC Name1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESO=C(CCCc1cccs1)N1CC[NH+](Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C20H23N3OS2/c24-20(9-3-5-16-6-4-14-25-16)23-12-10-22(11-13-23)15-19-21-17-7-1-2-8-18(17)26-19/h1-2,4,6-8,14H,3,5,9-13,15H2/p+1
InChIKeyDMFRZZCHRYLGLW-UHFFFAOYSA-O
XLogP2.61
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-4-thiophen-2-ylbutan-1-one with MolForge

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Related Compounds

3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 9225894
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(2-fluorophenyl)sulfanylethanone
CID 9237945
N-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 9238370
1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-4-one
CID 4875623
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-naphthalen-2-yloxyethanone
CID 8797095
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(4-methoxyphenyl)ethanone
CID 8796976
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 60629326
2-[3-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]propyl]-3H-quinazolin-4-one
CID 135718354
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(2-propan-2-ylphenoxy)ethanone
CID 9237873
1-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119250889
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(3-pyrrol-1-ylphenyl)methanone
CID 9225940
N-(2-chlorophenyl)-2-[4-(4-thiophen-2-ylbutanoyl)piperazin-1-ium-1-yl]acetamide
CID 9020769

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-4-thiophen-2-ylbutan-1-one?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-4-thiophen-2-ylbutan-1-one (CID 9237891) is 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-4-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-4-thiophen-2-ylbutan-1-one?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-4-thiophen-2-ylbutan-1-one is O=C(CCCc1cccs1)N1CC[NH+](Cc2nc3ccccc3s2)CC1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-4-thiophen-2-ylbutan-1-one?
The InChIKey is DMFRZZCHRYLGLW-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N3OS2/c24-20(9-3-5-16-6-4-14-25-16)23-12-10-22(11-13-23)15-19-21-17-7-1-2-8-18(17)26-19/h1-2,4,6-8,14H,3,5,9-13,15H2/p+1.
What are the key properties of 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-4-thiophen-2-ylbutan-1-one?
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-4-thiophen-2-ylbutan-1-one has a molecular weight of 386.57 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-4-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 9237891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).