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

C26H26N4O3S — CID 32930849

IUPAC(4-benzyl-1,4-diazepan-1-yl)-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone
SMILESO=C(c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H26N4O3S/c31-26(30-16-6-15-29(17-18-30)19-20-7-2-1-3-8-20)21-11-13-22(14-12-21)27-25-23-9-4-5-10-24(23)34(32,33)28-25/h1-5,7-14H,6,15-19H2,(H,27,28)
InChIKeyMUISVZFTUAXGQA-UHFFFAOYSA-N
MW474.59 g/mol
LogP3.60
Rot. Bonds4

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

(4-benzyl-1,4-diazepan-1-yl)-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone (PubChem CID 32930849) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is (4-benzyl-1,4-diazepan-1-yl)-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone.

Molecular Properties

Compound Name(4-benzyl-1,4-diazepan-1-yl)-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone
PubChem CID32930849
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC Name(4-benzyl-1,4-diazepan-1-yl)-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone
SMILESO=C(c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H26N4O3S/c31-26(30-16-6-15-29(17-18-30)19-20-7-2-1-3-8-20)21-11-13-22(14-12-21)27-25-23-9-4-5-10-24(23)34(32,33)28-25/h1-5,7-14H,6,15-19H2,(H,27,28)
InChIKeyMUISVZFTUAXGQA-UHFFFAOYSA-N
XLogP3.60
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4-benzyl-1,4-diazepan-1-yl)-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone with MolForge

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Launch Full Analysis

Related Compounds

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[4-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone
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(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
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CID 32912923
(4-benzyl-1,4-diazepan-1-yl)-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone
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(4-benzyl-1,4-diazepan-1-yl)-(3,4-dichlorophenyl)methanone
CID 23969197
(2-cyclohexylpyrrolidin-1-yl)-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone
CID 47067075
4-(4-benzyl-1,4-diazepane-1-carbonyl)-N-(3,4-dimethylphenyl)benzenesulfonamide
CID 35800211
(4-benzyl-1,4-diazepan-1-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 46605705
(4-benzylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755805
N-[1-(aminomethyl)cyclopentyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 119566915
N-(2-anilino-2-oxoethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
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Frequently Asked Questions

What is the IUPAC name of (4-benzyl-1,4-diazepan-1-yl)-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone?
The IUPAC name of (4-benzyl-1,4-diazepan-1-yl)-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone (CID 32930849) is (4-benzyl-1,4-diazepan-1-yl)-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone.
What is the SMILES notation for (4-benzyl-1,4-diazepan-1-yl)-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone?
The canonical SMILES for (4-benzyl-1,4-diazepan-1-yl)-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone is O=C(c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1)N1CCCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzyl-1,4-diazepan-1-yl)-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone?
The InChIKey is MUISVZFTUAXGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S/c31-26(30-16-6-15-29(17-18-30)19-20-7-2-1-3-8-20)21-11-13-22(14-12-21)27-25-23-9-4-5-10-24(23)34(32,33)28-25/h1-5,7-14H,6,15-19H2,(H,27,28).
What are the key properties of (4-benzyl-1,4-diazepan-1-yl)-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone?
(4-benzyl-1,4-diazepan-1-yl)-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone has a molecular weight of 474.59 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyl-1,4-diazepan-1-yl)-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone is sourced from PubChem (CID 32930849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).