(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide

C16H20N4O5S3 — CID 100561196

IUPAC(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCSc1nnc(NC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)s1
InChIInChI=1S/C16H20N4O5S3/c1-4-26-16-19-18-15(27-16)17-14(21)10(2)20(28(3,22)23)11-5-6-12-13(9-11)25-8-7-24-12/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,18,21)/t10-/m1/s1
InChIKeyZCQUDTQEPWJYMM-SNVBAGLBSA-N
MW444.56 g/mol
LogP2.21
Rot. Bonds7

About (2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide

(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 100561196) has the molecular formula C16H20N4O5S3 and a molecular weight of 444.56 g/mol. Its IUPAC name is (2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID100561196
Molecular FormulaC16H20N4O5S3
Molecular Weight444.56 g/mol
Exact Mass444.06
IUPAC Name(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCSc1nnc(NC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)s1
InChIInChI=1S/C16H20N4O5S3/c1-4-26-16-19-18-15(27-16)17-14(21)10(2)20(28(3,22)23)11-5-6-12-13(9-11)25-8-7-24-12/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,18,21)/t10-/m1/s1
InChIKeyZCQUDTQEPWJYMM-SNVBAGLBSA-N
XLogP2.21
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100771895
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(N-methylsulfonylanilino)propanamide
CID 133162007
2-(3-chloro-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133210873
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100654352
(2S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 100545757
(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide
CID 42561229
2-(4-fluoro-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133167606
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133261820
2-(3-chloro-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133202551
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 133184813
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 125054220
(2R)-N-(2,6-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]propanamide
CID 92802501

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of (2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (CID 100561196) is (2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for (2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for (2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is CCSc1nnc(NC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)s1.
What is the InChIKey of (2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is ZCQUDTQEPWJYMM-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H20N4O5S3/c1-4-26-16-19-18-15(27-16)17-14(21)10(2)20(28(3,22)23)11-5-6-12-13(9-11)25-8-7-24-12/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,18,21)/t10-/m1/s1.
What are the key properties of (2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 444.56 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 100561196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).