(2R)-N-(1,3-benzothiazol-2-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide

C21H23N3O5S2 — CID 41154892

IUPAC(2R)-N-(1,3-benzothiazol-2-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C21H23N3O5S2/c1-13(2)19(20(25)23-21-22-15-6-3-4-7-18(15)30-21)24-31(26,27)14-8-9-16-17(12-14)29-11-5-10-28-16/h3-4,6-9,12-13,19,24H,5,10-11H2,1-2H3,(H,22,23,25)/t19-/m1/s1
InChIKeyZLLYLEBVZLXKTQ-LJQANCHMSA-N
MW461.57 g/mol
LogP3.40
Rot. Bonds6

About (2R)-N-(1,3-benzothiazol-2-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide

(2R)-N-(1,3-benzothiazol-2-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide (PubChem CID 41154892) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is (2R)-N-(1,3-benzothiazol-2-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-N-(1,3-benzothiazol-2-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide
PubChem CID41154892
Molecular FormulaC21H23N3O5S2
Molecular Weight461.57 g/mol
Exact Mass461.11
IUPAC Name(2R)-N-(1,3-benzothiazol-2-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C21H23N3O5S2/c1-13(2)19(20(25)23-21-22-15-6-3-4-7-18(15)30-21)24-31(26,27)14-8-9-16-17(12-14)29-11-5-10-28-16/h3-4,6-9,12-13,19,24H,5,10-11H2,1-2H3,(H,22,23,25)/t19-/m1/s1
InChIKeyZLLYLEBVZLXKTQ-LJQANCHMSA-N
XLogP3.40
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanamide
CID 35808455
N-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide
CID 35993606
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-(6-methyl-2-pyridinyl)butanamide
CID 55457999
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-(1-phenylethyl)butanamide
CID 55334515
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 42889912
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide
CID 25481403
N-(3-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide
CID 55334987
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate
CID 7127753
(2S)-N-[4-(diethylamino)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide
CID 25393006
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methylbutanamide
CID 2440870
N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 4913591
(2S)-N-(4-acetamidophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 41295496

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzothiazol-2-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide?
The IUPAC name of (2R)-N-(1,3-benzothiazol-2-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide (CID 41154892) is (2R)-N-(1,3-benzothiazol-2-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide.
What is the SMILES notation for (2R)-N-(1,3-benzothiazol-2-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide?
The canonical SMILES for (2R)-N-(1,3-benzothiazol-2-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide is CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1nc2ccccc2s1.
What is the InChIKey of (2R)-N-(1,3-benzothiazol-2-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide?
The InChIKey is ZLLYLEBVZLXKTQ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H23N3O5S2/c1-13(2)19(20(25)23-21-22-15-6-3-4-7-18(15)30-21)24-31(26,27)14-8-9-16-17(12-14)29-11-5-10-28-16/h3-4,6-9,12-13,19,24H,5,10-11H2,1-2H3,(H,22,23,25)/t19-/m1/s1.
What are the key properties of (2R)-N-(1,3-benzothiazol-2-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide?
(2R)-N-(1,3-benzothiazol-2-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide has a molecular weight of 461.57 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1,3-benzothiazol-2-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide is sourced from PubChem (CID 41154892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).