[1-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone

C26H30N4O2S2 — CID 55837448

IUPAC[1-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C2CCN(C(=O)c3ccc(CSc4nc5ccccc5s4)cc3)CC2)CC1
InChIInChI=1S/C26H30N4O2S2/c1-28-14-16-30(17-15-28)25(32)21-10-12-29(13-11-21)24(31)20-8-6-19(7-9-20)18-33-26-27-22-4-2-3-5-23(22)34-26/h2-9,21H,10-18H2,1H3
InChIKeyZQEFCOSRUALSQC-UHFFFAOYSA-N
MW494.69 g/mol
LogP4.21
Rot. Bonds5

About [1-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone

[1-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 55837448) has the molecular formula C26H30N4O2S2 and a molecular weight of 494.69 g/mol. Its IUPAC name is [1-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID55837448
Molecular FormulaC26H30N4O2S2
Molecular Weight494.69 g/mol
Exact Mass494.18
IUPAC Name[1-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C2CCN(C(=O)c3ccc(CSc4nc5ccccc5s4)cc3)CC2)CC1
InChIInChI=1S/C26H30N4O2S2/c1-28-14-16-30(17-15-28)25(32)21-10-12-29(13-11-21)24(31)20-8-6-19(7-9-20)18-33-26-27-22-4-2-3-5-23(22)34-26/h2-9,21H,10-18H2,1H3
InChIKeyZQEFCOSRUALSQC-UHFFFAOYSA-N
XLogP4.21
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.69
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

azetidin-1-yl-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanone
CID 78799249
[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 78800207
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 112810624
2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 55369316
2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-propylacetamide
CID 55372592
[1-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 55837835
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 9218650
[4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-cyclopropylmethanone
CID 55340249
(4-methylpiperazin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 3692173
[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[1-(4-fluorobenzoyl)piperidin-4-yl]methanone
CID 46612618
(4-methylpiperazin-1-yl)-[1-(4-propan-2-ylbenzoyl)piperidin-4-yl]methanone
CID 130315888
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]ethanone
CID 41307437

Frequently Asked Questions

What is the IUPAC name of [1-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [1-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone (CID 55837448) is [1-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)C2CCN(C(=O)c3ccc(CSc4nc5ccccc5s4)cc3)CC2)CC1.
What is the InChIKey of [1-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is ZQEFCOSRUALSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2S2/c1-28-14-16-30(17-15-28)25(32)21-10-12-29(13-11-21)24(31)20-8-6-19(7-9-20)18-33-26-27-22-4-2-3-5-23(22)34-26/h2-9,21H,10-18H2,1H3.
What are the key properties of [1-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
[1-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 494.69 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 55837448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).