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

C20H28N4O3S — CID 74736835

IUPAC2-[4-(dimethylamino)anilino]-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(Nc3ccc(N(C)C)cc3)SC12
InChIInChI=1S/C20H28N4O3S/c1-5-10-24(4)19(27)14-11-15(25)17(26)16-18(14)28-20(22-16)21-12-6-8-13(9-7-12)23(2)3/h5-9,14-18,25-26H,1,10-11H2,2-4H3,(H,21,22)
InChIKeyDUHBZDYLVBLODC-UHFFFAOYSA-N
MW404.54 g/mol
LogP1.39
Rot. Bonds5

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

2-[4-(dimethylamino)anilino]-4,5-dihydroxy-N-methyl-N-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 74736835) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is 2-[4-(dimethylamino)anilino]-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-[4-(dimethylamino)anilino]-4,5-dihydroxy-N-methyl-N-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID74736835
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Name2-[4-(dimethylamino)anilino]-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(Nc3ccc(N(C)C)cc3)SC12
InChIInChI=1S/C20H28N4O3S/c1-5-10-24(4)19(27)14-11-15(25)17(26)16-18(14)28-20(22-16)21-12-6-8-13(9-7-12)23(2)3/h5-9,14-18,25-26H,1,10-11H2,2-4H3,(H,21,22)
InChIKeyDUHBZDYLVBLODC-UHFFFAOYSA-N
XLogP1.39
TPSA88.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3aR,4R,5R,7R,7aR)-4,5-dihydroxy-N-methyl-2-(4-propan-2-ylanilino)-N-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 162810872
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
(3aS,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-2-(4-methoxyanilino)-N-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780780
2-[4-(dimethylamino)anilino]-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 163138958
2-anilino-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 73147391
(3aR,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 163146114
(3aR,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methylanilino)-N-prop-2-ynyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 163163834
N-cyclopropyl-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 74451461
(3aS,4R,5R,7R,7aR)-N-[2-(dimethylamino)ethyl]-2-(3,5-dimethylanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 28991433
(3aR,4R,5R,7S,7aR)-N-benzyl-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 163133317
(3aR,4R,5R,7S,7aR)-4,5-dihydroxy-N-phenyl-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 163010803
1-cyclohexyl-3-[4-(dimethylamino)phenyl]-1-prop-2-enylurea
CID 3853475

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)anilino]-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-[4-(dimethylamino)anilino]-4,5-dihydroxy-N-methyl-N-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 74736835) is 2-[4-(dimethylamino)anilino]-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-[4-(dimethylamino)anilino]-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-[4-(dimethylamino)anilino]-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(Nc3ccc(N(C)C)cc3)SC12.
What is the InChIKey of 2-[4-(dimethylamino)anilino]-4,5-dihydroxy-N-methyl-N-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is DUHBZDYLVBLODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-5-10-24(4)19(27)14-11-15(25)17(26)16-18(14)28-20(22-16)21-12-6-8-13(9-7-12)23(2)3/h5-9,14-18,25-26H,1,10-11H2,2-4H3,(H,21,22).
What are the key properties of 2-[4-(dimethylamino)anilino]-4,5-dihydroxy-N-methyl-N-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
2-[4-(dimethylamino)anilino]-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 404.54 g/mol, XLogP of 1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)anilino]-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 74736835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).