1-(4-benzylpiperazin-1-yl)-3-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]propan-1-one

C22H25N3O3S2 — CID 6625811

IUPAC1-(4-benzylpiperazin-1-yl)-3-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]propan-1-one
SMILESCc1nc2ccc(S(=O)(=O)CCC(=O)N3CCN(Cc4ccccc4)CC3)cc2s1
InChIInChI=1S/C22H25N3O3S2/c1-17-23-20-8-7-19(15-21(20)29-17)30(27,28)14-9-22(26)25-12-10-24(11-13-25)16-18-5-3-2-4-6-18/h2-8,15H,9-14,16H2,1H3
InChIKeyYVOKUVUDCPARCX-UHFFFAOYSA-N
MW443.59 g/mol
LogP3.11
Rot. Bonds6

About 1-(4-benzylpiperazin-1-yl)-3-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]propan-1-one

1-(4-benzylpiperazin-1-yl)-3-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]propan-1-one (PubChem CID 6625811) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-3-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]propan-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-3-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]propan-1-one
PubChem CID6625811
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC Name1-(4-benzylpiperazin-1-yl)-3-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]propan-1-one
SMILESCc1nc2ccc(S(=O)(=O)CCC(=O)N3CCN(Cc4ccccc4)CC3)cc2s1
InChIInChI=1S/C22H25N3O3S2/c1-17-23-20-8-7-19(15-21(20)29-17)30(27,28)14-9-22(26)25-12-10-24(11-13-25)16-18-5-3-2-4-6-18/h2-8,15H,9-14,16H2,1H3
InChIKeyYVOKUVUDCPARCX-UHFFFAOYSA-N
XLogP3.11
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(4-benzylpiperazin-1-yl)-3-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]propan-1-one 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

3-(4-chlorophenyl)sulfonyl-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 9106081
N-benzyl-2-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-benzothiazole-6-sulfonamide
CID 20944877
6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one
CID 20902929
3-(benzenesulfonyl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 41115492
3-(benzenesulfonyl)-1-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 26843240
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)sulfonylpropan-1-one
CID 27370389
1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylethanone
CID 8702746
3-(benzenesulfonyl)-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 17310128
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 55929412
1-(4-benzylpiperazin-1-yl)butan-1-one
CID 874457
3-(4-methylphenyl)sulfonyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 41115798
(4-benzylpiperazin-1-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone
CID 9071369

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]propan-1-one?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]propan-1-one (CID 6625811) is 1-(4-benzylpiperazin-1-yl)-3-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]propan-1-one.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-3-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]propan-1-one?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-3-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]propan-1-one is Cc1nc2ccc(S(=O)(=O)CCC(=O)N3CCN(Cc4ccccc4)CC3)cc2s1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-3-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]propan-1-one?
The InChIKey is YVOKUVUDCPARCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-17-23-20-8-7-19(15-21(20)29-17)30(27,28)14-9-22(26)25-12-10-24(11-13-25)16-18-5-3-2-4-6-18/h2-8,15H,9-14,16H2,1H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-3-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]propan-1-one?
1-(4-benzylpiperazin-1-yl)-3-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]propan-1-one has a molecular weight of 443.59 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-3-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]propan-1-one is sourced from PubChem (CID 6625811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).