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

C18H26N4O3S — CID 73147391

IUPAC2-anilino-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESCN(C)CCNC(=O)C1CC(O)C(O)C2N=C(Nc3ccccc3)SC12
InChIInChI=1S/C18H26N4O3S/c1-22(2)9-8-19-17(25)12-10-13(23)15(24)14-16(12)26-18(21-14)20-11-6-4-3-5-7-11/h3-7,12-16,23-24H,8-10H2,1-2H3,(H,19,25)(H,20,21)
InChIKeyABDGCTGPXLJVML-UHFFFAOYSA-N
MW378.50 g/mol
LogP0.36
Rot. Bonds5

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

2-anilino-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 73147391) has the molecular formula C18H26N4O3S and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-anilino-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound Name2-anilino-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID73147391
Molecular FormulaC18H26N4O3S
Molecular Weight378.50 g/mol
Exact Mass378.17
IUPAC Name2-anilino-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESCN(C)CCNC(=O)C1CC(O)C(O)C2N=C(Nc3ccccc3)SC12
InChIInChI=1S/C18H26N4O3S/c1-22(2)9-8-19-17(25)12-10-13(23)15(24)14-16(12)26-18(21-14)20-11-6-4-3-5-7-11/h3-7,12-16,23-24H,8-10H2,1-2H3,(H,19,25)(H,20,21)
InChIKeyABDGCTGPXLJVML-UHFFFAOYSA-N
XLogP0.36
TPSA97.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(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
N-(2-acetamidoethyl)-4,5-dihydroxy-2-(4-methoxyanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 163121589
(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
(3aR,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-(4-methylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 163156719
(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
(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
(3aR,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methylsulfanylanilino)-N-(2-morpholin-4-ylethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 163157931
2-N-[2-(dimethylamino)ethyl]-1-N-phenylcyclopropane-1,2-dicarboxamide
CID 109133706
N-cyclopropyl-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 74451461
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
(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-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

Frequently Asked Questions

What is the IUPAC name of 2-anilino-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The IUPAC name of 2-anilino-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 73147391) is 2-anilino-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.
What is the SMILES notation for 2-anilino-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for 2-anilino-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is CN(C)CCNC(=O)C1CC(O)C(O)C2N=C(Nc3ccccc3)SC12.
What is the InChIKey of 2-anilino-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is ABDGCTGPXLJVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3S/c1-22(2)9-8-19-17(25)12-10-13(23)15(24)14-16(12)26-18(21-14)20-11-6-4-3-5-7-11/h3-7,12-16,23-24H,8-10H2,1-2H3,(H,19,25)(H,20,21).
What are the key properties of 2-anilino-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
2-anilino-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 378.50 g/mol, XLogP of 0.36, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 73147391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).