1-[7-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone

C25H30N4OS — CID 11495771

IUPAC1-[7-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
SMILESCC(=O)N1CCCCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21
InChIInChI=1S/C25H30N4OS/c1-19(30)29-12-5-4-6-21-18-20(9-10-23(21)29)11-13-27-14-16-28(17-15-27)25-22-7-2-3-8-24(22)31-26-25/h2-3,7-10,18H,4-6,11-17H2,1H3
InChIKeyWBBWLNZDBFHNQU-UHFFFAOYSA-N
MW434.61 g/mol
LogP4.35
Rot. Bonds4

About 1-[7-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone

1-[7-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone (PubChem CID 11495771) has the molecular formula C25H30N4OS and a molecular weight of 434.61 g/mol. Its IUPAC name is 1-[7-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone.

Molecular Properties

Compound Name1-[7-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
PubChem CID11495771
Molecular FormulaC25H30N4OS
Molecular Weight434.61 g/mol
Exact Mass434.21
IUPAC Name1-[7-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
SMILESCC(=O)N1CCCCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21
InChIInChI=1S/C25H30N4OS/c1-19(30)29-12-5-4-6-21-18-20(9-10-23(21)29)11-13-27-14-16-28(17-15-27)25-22-7-2-3-8-24(22)31-26-25/h2-3,7-10,18H,4-6,11-17H2,1H3
InChIKeyWBBWLNZDBFHNQU-UHFFFAOYSA-N
XLogP4.35
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[7-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone 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

tert-butyl 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3-dihydroindole-1-carboxylate
CID 90988891
1-[5-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-6-chloro-2,3-dihydroindol-1-yl]ethanone
CID 11719456
5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1-chloro-3H-indol-2-one;hydrochloride
CID 21196262
N-[(2S)-5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3-dihydro-1H-inden-2-yl]propanamide
CID 11270474
3-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 15057460
3-[4-[2-(1,3,3-trimethoxy-2H-indol-5-yl)ethyl]piperazin-1-yl]-1,2-benzothiazole
CID 151854642
2-methylpropyl N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]phenyl]carbamate
CID 91570648
6-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3H-1,3-benzoxazol-2-one
CID 10809803
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]phenyl]-5-chloro-1-methylpyrazole-4-carboxamide
CID 91468418
2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 155974342
1-[5-[2-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]ethanone
CID 141186561
3-pyrrolidin-1-yl-1,2-benzothiazole
CID 11074496

Frequently Asked Questions

What is the IUPAC name of 1-[7-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone?
The IUPAC name of 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) is 1-[7-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone.
What is the SMILES notation for 1-[7-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone?
The canonical SMILES for 1-[7-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone is CC(=O)N1CCCCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21.
What is the InChIKey of 1-[7-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone?
The InChIKey is WBBWLNZDBFHNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4OS/c1-19(30)29-12-5-4-6-21-18-20(9-10-23(21)29)11-13-27-14-16-28(17-15-27)25-22-7-2-3-8-24(22)31-26-25/h2-3,7-10,18H,4-6,11-17H2,1H3.
What are the key properties of 1-[7-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone?
1-[7-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone has a molecular weight of 434.61 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone is sourced from PubChem (CID 11495771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).