N-(2-acetamidoethyl)-4,5-dihydroxy-2-(4-methoxyanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

C19H26N4O5S — CID 163121589

IUPACN-(2-acetamidoethyl)-4,5-dihydroxy-2-(4-methoxyanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESCOc1ccc(NC2=NC3C(O)C(O)CC(C(=O)NCCNC(C)=O)C3S2)cc1
InChIInChI=1S/C19H26N4O5S/c1-10(24)20-7-8-21-18(27)13-9-14(25)16(26)15-17(13)29-19(23-15)22-11-3-5-12(28-2)6-4-11/h3-6,13-17,25-26H,7-9H2,1-2H3,(H,20,24)(H,21,27)(H,22,23)
InChIKeyBSERYSZJCRIAPJ-UHFFFAOYSA-N
MW422.51 g/mol
LogP-0.06
Rot. Bonds6

About N-(2-acetamidoethyl)-4,5-dihydroxy-2-(4-methoxyanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

N-(2-acetamidoethyl)-4,5-dihydroxy-2-(4-methoxyanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 163121589) has the molecular formula C19H26N4O5S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-4,5-dihydroxy-2-(4-methoxyanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-4,5-dihydroxy-2-(4-methoxyanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID163121589
Molecular FormulaC19H26N4O5S
Molecular Weight422.51 g/mol
Exact Mass422.16
IUPAC NameN-(2-acetamidoethyl)-4,5-dihydroxy-2-(4-methoxyanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESCOc1ccc(NC2=NC3C(O)C(O)CC(C(=O)NCCNC(C)=O)C3S2)cc1
InChIInChI=1S/C19H26N4O5S/c1-10(24)20-7-8-21-18(27)13-9-14(25)16(26)15-17(13)29-19(23-15)22-11-3-5-12(28-2)6-4-11/h3-6,13-17,25-26H,7-9H2,1-2H3,(H,20,24)(H,21,27)(H,22,23)
InChIKeyBSERYSZJCRIAPJ-UHFFFAOYSA-N
XLogP-0.06
TPSA132.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 5-0.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(2-acetamidoethyl)-4,5-dihydroxy-2-(4-methoxyanilino)-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

(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyanilino)-N-[(2-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780727
2-anilino-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 73147391
(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-methylanilino)-N-prop-2-ynyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 163163834
(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
(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
1-[2-(3,5-dimethoxyanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide
CID 74736961
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
N-(2-acetamidoethyl)-4-methoxybenzamide
CID 30596623
1-N-(4-methoxyphenyl)-2-N-(3-methylbutyl)cyclopropane-1,2-dicarboxamide
CID 109139937
(1S,6R)-6-[2-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 737691
2-N-[2-(4-methoxyphenyl)ethyl]-1-N-(4-methylphenyl)cyclopropane-1,2-dicarboxamide
CID 109137993

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-4,5-dihydroxy-2-(4-methoxyanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-4,5-dihydroxy-2-(4-methoxyanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 163121589) is N-(2-acetamidoethyl)-4,5-dihydroxy-2-(4-methoxyanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-4,5-dihydroxy-2-(4-methoxyanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-4,5-dihydroxy-2-(4-methoxyanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is COc1ccc(NC2=NC3C(O)C(O)CC(C(=O)NCCNC(C)=O)C3S2)cc1.
What is the InChIKey of N-(2-acetamidoethyl)-4,5-dihydroxy-2-(4-methoxyanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is BSERYSZJCRIAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O5S/c1-10(24)20-7-8-21-18(27)13-9-14(25)16(26)15-17(13)29-19(23-15)22-11-3-5-12(28-2)6-4-11/h3-6,13-17,25-26H,7-9H2,1-2H3,(H,20,24)(H,21,27)(H,22,23).
What are the key properties of N-(2-acetamidoethyl)-4,5-dihydroxy-2-(4-methoxyanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
N-(2-acetamidoethyl)-4,5-dihydroxy-2-(4-methoxyanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 422.51 g/mol, XLogP of -0.06, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-4,5-dihydroxy-2-(4-methoxyanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 163121589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).