[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone

C22H24N3OS+ — CID 9011497

IUPAC[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone
SMILESO=C(c1ccc2c(c1)CCC2)N1CC[NH+](Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C22H23N3OS/c26-22(18-9-8-16-4-3-5-17(16)14-18)25-12-10-24(11-13-25)15-21-23-19-6-1-2-7-20(19)27-21/h1-2,6-9,14H,3-5,10-13,15H2/p+1
InChIKeyNZILDYWKZUQYTD-UHFFFAOYSA-O
MW378.52 g/mol
LogP2.33
Rot. Bonds3

About [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone

[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone (PubChem CID 9011497) has the molecular formula C22H24N3OS+ and a molecular weight of 378.52 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone
PubChem CID9011497
Molecular FormulaC22H24N3OS+
Molecular Weight378.52 g/mol
Exact Mass378.16
IUPAC Name[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone
SMILESO=C(c1ccc2c(c1)CCC2)N1CC[NH+](Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C22H23N3OS/c26-22(18-9-8-16-4-3-5-17(16)14-18)25-12-10-24(11-13-25)15-21-23-19-6-1-2-7-20(19)27-21/h1-2,6-9,14H,3-5,10-13,15H2/p+1
InChIKeyNZILDYWKZUQYTD-UHFFFAOYSA-O
XLogP2.33
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(3-pyrrol-1-ylphenyl)methanone
CID 9225940
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 8797010
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2-methylquinolin-4-yl)methanone
CID 9166164
(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 9318483
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-naphthalen-2-yloxyethanone
CID 8797095
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
2,3-dihydro-1H-inden-5-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone
CID 9021239
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(4-methoxyphenyl)ethanone
CID 8796976
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-4-thiophen-2-ylbutan-1-one
CID 9237891
N-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 9238370
(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-phenoxybutan-1-one
CID 9238943

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone?
The IUPAC name of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone (CID 9011497) is [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone is O=C(c1ccc2c(c1)CCC2)N1CC[NH+](Cc2nc3ccccc3s2)CC1.
What is the InChIKey of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone?
The InChIKey is NZILDYWKZUQYTD-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23N3OS/c26-22(18-9-8-16-4-3-5-17(16)14-18)25-12-10-24(11-13-25)15-21-23-19-6-1-2-7-20(19)27-21/h1-2,6-9,14H,3-5,10-13,15H2/p+1.
What are the key properties of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone?
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone has a molecular weight of 378.52 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone is sourced from PubChem (CID 9011497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).