(4-benzyl-1,4-diazepan-1-yl)-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone

C25H30N4O3S — CID 31946304

IUPAC(4-benzyl-1,4-diazepan-1-yl)-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H30N4O3S/c30-25(29-14-6-13-27(17-18-29)19-20-7-2-1-3-8-20)21-11-15-28(16-12-21)24-22-9-4-5-10-23(22)33(31,32)26-24/h1-5,7-10,21H,6,11-19H2
InChIKeyRQQJUFMGGMHYKA-UHFFFAOYSA-N
MW466.61 g/mol
LogP2.58
Rot. Bonds3

About (4-benzyl-1,4-diazepan-1-yl)-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone

(4-benzyl-1,4-diazepan-1-yl)-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone (PubChem CID 31946304) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is (4-benzyl-1,4-diazepan-1-yl)-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-benzyl-1,4-diazepan-1-yl)-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone
PubChem CID31946304
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Name(4-benzyl-1,4-diazepan-1-yl)-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H30N4O3S/c30-25(29-14-6-13-27(17-18-29)19-20-7-2-1-3-8-20)21-11-15-28(16-12-21)24-22-9-4-5-10-23(22)33(31,32)26-24/h1-5,7-10,21H,6,11-19H2
InChIKeyRQQJUFMGGMHYKA-UHFFFAOYSA-N
XLogP2.58
TPSA73.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-benzyl-1,4-diazepan-1-yl)-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-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

[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 86976049
(4-benzyl-1,4-diazepan-1-yl)-cyclopentylmethanone
CID 23939190
[4-(aminomethyl)piperidin-1-yl]-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone;hydrochloride
CID 119424027
(3-aminopiperidin-1-yl)-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone;hydrochloride
CID 119381671
(4-benzyl-1,4-diazepan-1-yl)-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone
CID 30828730
(4-benzyl-1,4-diazepan-1-yl)-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 16613193
[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-(2-ethylpiperidin-1-yl)methanone
CID 47005349
[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119542287
[4-(4-chlorophenyl)piperazin-1-yl]-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-3-yl]methanone
CID 55970169
(4-benzyl-1,4-diazepan-1-yl)-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone
CID 32930849
N-cyclopentyl-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 8002141
3-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]amino]propanoic acid
CID 119176968

Frequently Asked Questions

What is the IUPAC name of (4-benzyl-1,4-diazepan-1-yl)-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone?
The IUPAC name of (4-benzyl-1,4-diazepan-1-yl)-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone (CID 31946304) is (4-benzyl-1,4-diazepan-1-yl)-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone.
What is the SMILES notation for (4-benzyl-1,4-diazepan-1-yl)-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone?
The canonical SMILES for (4-benzyl-1,4-diazepan-1-yl)-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone is O=C(C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)N1CCCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzyl-1,4-diazepan-1-yl)-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone?
The InChIKey is RQQJUFMGGMHYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c30-25(29-14-6-13-27(17-18-29)19-20-7-2-1-3-8-20)21-11-15-28(16-12-21)24-22-9-4-5-10-23(22)33(31,32)26-24/h1-5,7-10,21H,6,11-19H2.
What are the key properties of (4-benzyl-1,4-diazepan-1-yl)-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone?
(4-benzyl-1,4-diazepan-1-yl)-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone has a molecular weight of 466.61 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyl-1,4-diazepan-1-yl)-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 31946304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).