(2R)-3-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-2-cyano-N-methyl-3-oxopropanamide

C15H11N3O4S — CID 98130250

IUPAC(2R)-3-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-2-cyano-N-methyl-3-oxopropanamide
SMILESCNC(=O)[C@H](C#N)C(=O)c1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C15H11N3O4S/c1-17-14(20)9(5-16)13(19)10-6-23-15(18-10)8-2-3-11-12(4-8)22-7-21-11/h2-4,6,9H,7H2,1H3,(H,17,20)/t9-/m1/s1
InChIKeyDFNPLIWRGQFQNL-SECBINFHSA-N
MW329.34 g/mol
LogP1.61
Rot. Bonds4

About (2R)-3-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-2-cyano-N-methyl-3-oxopropanamide

(2R)-3-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-2-cyano-N-methyl-3-oxopropanamide (PubChem CID 98130250) has the molecular formula C15H11N3O4S and a molecular weight of 329.34 g/mol. Its IUPAC name is (2R)-3-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-2-cyano-N-methyl-3-oxopropanamide.

Molecular Properties

Compound Name(2R)-3-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-2-cyano-N-methyl-3-oxopropanamide
PubChem CID98130250
Molecular FormulaC15H11N3O4S
Molecular Weight329.34 g/mol
Exact Mass329.05
IUPAC Name(2R)-3-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-2-cyano-N-methyl-3-oxopropanamide
SMILESCNC(=O)[C@H](C#N)C(=O)c1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C15H11N3O4S/c1-17-14(20)9(5-16)13(19)10-6-23-15(18-10)8-2-3-11-12(4-8)22-7-21-11/h2-4,6,9H,7H2,1H3,(H,17,20)/t9-/m1/s1
InChIKeyDFNPLIWRGQFQNL-SECBINFHSA-N
XLogP1.61
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]amino]-2-cyclopropylacetic acid
CID 119213695
[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119561840
1-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-methylmethanamine
CID 61280300
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 55392818
N-[3-(aminomethyl)pentan-3-yl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide
CID 119570302
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(methylamino)ethyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119501589
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43327447
2-(1,3-benzodioxol-5-yl)-4-methoxy-1,3-thiazole
CID 116891760
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[2-(methylamino)propyl]acetamide;dihydrochloride
CID 120826548
1,3-benzodioxol-5-yl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 9044131
2-(1,3-benzodioxol-5-yl)-N-methyl-N-phenylmethoxy-1,3-thiazole-4-carboxamide
CID 99702126
3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]-methylamino]propanoic acid
CID 119362392

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-2-cyano-N-methyl-3-oxopropanamide?
The IUPAC name of (2R)-3-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-2-cyano-N-methyl-3-oxopropanamide (CID 98130250) is (2R)-3-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-2-cyano-N-methyl-3-oxopropanamide.
What is the SMILES notation for (2R)-3-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-2-cyano-N-methyl-3-oxopropanamide?
The canonical SMILES for (2R)-3-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-2-cyano-N-methyl-3-oxopropanamide is CNC(=O)[C@H](C#N)C(=O)c1csc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of (2R)-3-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-2-cyano-N-methyl-3-oxopropanamide?
The InChIKey is DFNPLIWRGQFQNL-SECBINFHSA-N. The full InChI is InChI=1S/C15H11N3O4S/c1-17-14(20)9(5-16)13(19)10-6-23-15(18-10)8-2-3-11-12(4-8)22-7-21-11/h2-4,6,9H,7H2,1H3,(H,17,20)/t9-/m1/s1.
What are the key properties of (2R)-3-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-2-cyano-N-methyl-3-oxopropanamide?
(2R)-3-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-2-cyano-N-methyl-3-oxopropanamide has a molecular weight of 329.34 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-2-cyano-N-methyl-3-oxopropanamide is sourced from PubChem (CID 98130250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).