(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide

C17H22N4O5S2 — CID 2122613

IUPAC(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide
SMILESCCc1nnc(NC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)OCCO3)C(C)C)s1
InChIInChI=1S/C17H22N4O5S2/c1-4-14-19-20-17(27-14)18-16(22)15(10(2)3)21-28(23,24)11-5-6-12-13(9-11)26-8-7-25-12/h5-6,9-10,15,21H,4,7-8H2,1-3H3,(H,18,20,22)/t15-/m0/s1
InChIKeyZQHKRPMQQMGPCM-HNNXBMFYSA-N
MW426.52 g/mol
LogP1.81
Rot. Bonds7

About (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide

(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide (PubChem CID 2122613) has the molecular formula C17H22N4O5S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide
PubChem CID2122613
Molecular FormulaC17H22N4O5S2
Molecular Weight426.52 g/mol
Exact Mass426.10
IUPAC Name(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide
SMILESCCc1nnc(NC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)OCCO3)C(C)C)s1
InChIInChI=1S/C17H22N4O5S2/c1-4-14-19-20-17(27-14)18-16(22)15(10(2)3)21-28(23,24)11-5-6-12-13(9-11)26-8-7-25-12/h5-6,9-10,15,21H,4,7-8H2,1-3H3,(H,18,20,22)/t15-/m0/s1
InChIKeyZQHKRPMQQMGPCM-HNNXBMFYSA-N
XLogP1.81
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide?
The IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide (CID 2122613) is (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide.
What is the SMILES notation for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide?
The canonical SMILES for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide is CCc1nnc(NC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)OCCO3)C(C)C)s1.
What is the InChIKey of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide?
The InChIKey is ZQHKRPMQQMGPCM-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22N4O5S2/c1-4-14-19-20-17(27-14)18-16(22)15(10(2)3)21-28(23,24)11-5-6-12-13(9-11)26-8-7-25-12/h5-6,9-10,15,21H,4,7-8H2,1-3H3,(H,18,20,22)/t15-/m0/s1.
What are the key properties of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide?
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide has a molecular weight of 426.52 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide is sourced from PubChem (CID 2122613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).