2-(3-cyanoanilino)-4,5-dihydroxy-N-methyl-N-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

C19H22N4O3S — CID 73147410

IUPAC2-(3-cyanoanilino)-4,5-dihydroxy-N-methyl-N-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESC=CCN(C)C(=O)C1CC(O)C(O)C2N=C(Nc3cccc(C#N)c3)SC12
InChIInChI=1S/C19H22N4O3S/c1-3-7-23(2)18(26)13-9-14(24)16(25)15-17(13)27-19(22-15)21-12-6-4-5-11(8-12)10-20/h3-6,8,13-17,24-25H,1,7,9H2,2H3,(H,21,22)
InChIKeyRDKZIEBVPFUACP-UHFFFAOYSA-N
MW386.48 g/mol
LogP1.20
Rot. Bonds4

About 2-(3-cyanoanilino)-4,5-dihydroxy-N-methyl-N-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

2-(3-cyanoanilino)-4,5-dihydroxy-N-methyl-N-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 73147410) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is 2-(3-cyanoanilino)-4,5-dihydroxy-N-methyl-N-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound Name2-(3-cyanoanilino)-4,5-dihydroxy-N-methyl-N-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID73147410
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Name2-(3-cyanoanilino)-4,5-dihydroxy-N-methyl-N-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESC=CCN(C)C(=O)C1CC(O)C(O)C2N=C(Nc3cccc(C#N)c3)SC12
InChIInChI=1S/C19H22N4O3S/c1-3-7-23(2)18(26)13-9-14(24)16(25)15-17(13)27-19(22-15)21-12-6-4-5-11(8-12)10-20/h3-6,8,13-17,24-25H,1,7,9H2,2H3,(H,21,22)
InChIKeyRDKZIEBVPFUACP-UHFFFAOYSA-N
XLogP1.20
TPSA108.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-(3-cyanoanilino)-4,5-dihydroxy-N-methyl-N-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,4R,6R,7R,7aR)-3-(3-cyanophenyl)-6,7-dihydroxy-N-methyl-N-prop-2-enyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 11940061
2-[(3-cyanophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 54875201
3-(4,5-dihydro-1,3-thiazol-2-ylamino)benzonitrile
CID 29068246
2-[(3-cyanophenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79264574
2-amino-N-(3-cyanophenyl)-2-methylbutanamide
CID 79796861
1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 40780236
3-[(3-cyanophenyl)carbamoyl-methylamino]propanoic acid
CID 60990103
1-N-(3-cyanophenyl)-2-N-(3-methylphenyl)cyclopropane-1,2-dicarboxamide
CID 109141101
2-amino-N-[[4-[(3-cyanoanilino)methyl]phenyl]methyl]-3-cyclopentyl-N,2-dimethylpropanamide
CID 143064522
2-[(3-cyanophenyl)carbamoylamino]-2-cyclopropylbutanoic acid
CID 139384580
N-(3-cyanophenyl)-2-(2,6-difluoro-N-methylsulfonylanilino)acetamide
CID 113157677
1-N-(3-cyanophenyl)-2-N-propylcyclopropane-1,2-dicarboxamide
CID 109130608

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanoanilino)-4,5-dihydroxy-N-methyl-N-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The IUPAC name of 2-(3-cyanoanilino)-4,5-dihydroxy-N-methyl-N-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 73147410) is 2-(3-cyanoanilino)-4,5-dihydroxy-N-methyl-N-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.
What is the SMILES notation for 2-(3-cyanoanilino)-4,5-dihydroxy-N-methyl-N-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for 2-(3-cyanoanilino)-4,5-dihydroxy-N-methyl-N-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is C=CCN(C)C(=O)C1CC(O)C(O)C2N=C(Nc3cccc(C#N)c3)SC12.
What is the InChIKey of 2-(3-cyanoanilino)-4,5-dihydroxy-N-methyl-N-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is RDKZIEBVPFUACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-3-7-23(2)18(26)13-9-14(24)16(25)15-17(13)27-19(22-15)21-12-6-4-5-11(8-12)10-20/h3-6,8,13-17,24-25H,1,7,9H2,2H3,(H,21,22).
What are the key properties of 2-(3-cyanoanilino)-4,5-dihydroxy-N-methyl-N-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
2-(3-cyanoanilino)-4,5-dihydroxy-N-methyl-N-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 386.48 g/mol, XLogP of 1.20, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanoanilino)-4,5-dihydroxy-N-methyl-N-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 73147410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).