1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one

C19H27N5OS — CID 46968893

IUPAC1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
SMILESCN1CCN(CCC(=O)N2CCN(c3nsc4ccccc34)CC2)CC1
InChIInChI=1S/C19H27N5OS/c1-21-8-10-22(11-9-21)7-6-18(25)23-12-14-24(15-13-23)19-16-4-2-3-5-17(16)26-20-19/h2-5H,6-15H2,1H3
InChIKeyFGSACCCPAQFSLE-UHFFFAOYSA-N
MW373.53 g/mol
LogP1.58
Rot. Bonds4

About 1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one

1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 46968893) has the molecular formula C19H27N5OS and a molecular weight of 373.53 g/mol. Its IUPAC name is 1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID46968893
Molecular FormulaC19H27N5OS
Molecular Weight373.53 g/mol
Exact Mass373.19
IUPAC Name1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
SMILESCN1CCN(CCC(=O)N2CCN(c3nsc4ccccc34)CC2)CC1
InChIInChI=1S/C19H27N5OS/c1-21-8-10-22(11-9-21)7-6-18(25)23-12-14-24(15-13-23)19-16-4-2-3-5-17(16)26-20-19/h2-5H,6-15H2,1H3
InChIKeyFGSACCCPAQFSLE-UHFFFAOYSA-N
XLogP1.58
TPSA42.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 155974342
3-(4-methylpiperazin-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 110853147
1-(4-methylpiperazin-1-yl)-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 109017216
2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethanamine
CID 66801585
3-(4-methylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 110854951
4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride
CID 13232485
5-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butanoyl]thiophene-2-carboxylic acid
CID 19372839
1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methyl-2-pyrrol-1-ylpropan-1-one
CID 118775576
1-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4,4-diethylpiperidine-2,6-dione
CID 13232494
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-2-carboxamide;hydrochloride
CID 67841314
3-pyrrolidin-1-yl-1,2-benzothiazole
CID 11074496
1-[7-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
CID 11495771

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one (CID 46968893) is 1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one is CN1CCN(CCC(=O)N2CCN(c3nsc4ccccc34)CC2)CC1.
What is the InChIKey of 1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is FGSACCCPAQFSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5OS/c1-21-8-10-22(11-9-21)7-6-18(25)23-12-14-24(15-13-23)19-16-4-2-3-5-17(16)26-20-19/h2-5H,6-15H2,1H3.
What are the key properties of 1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one?
1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 373.53 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 46968893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).