2-[2-(2,5-dimethoxyanilino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide

C32H41N3O6S — CID 4658230

IUPAC2-[2-(2,5-dimethoxyanilino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CC2c3nc(Nc4cc(OC)ccc4OC)sc3CC3C(C)(CO)C(O)CCC23C)cc1
InChIInChI=1S/C32H41N3O6S/c1-31-13-12-27(37)32(2,18-36)26(31)16-25-29(22(31)15-28(38)33-17-19-6-8-20(39-3)9-7-19)35-30(42-25)34-23-14-21(40-4)10-11-24(23)41-5/h6-11,14,22,26-27,36-37H,12-13,15-18H2,1-5H3,(H,33,38)(H,34,35)
InChIKeyAYTCERZDWQMSGN-UHFFFAOYSA-N
MW595.76 g/mol
LogP5.03
Rot. Bonds10

About 2-[2-(2,5-dimethoxyanilino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide

2-[2-(2,5-dimethoxyanilino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 4658230) has the molecular formula C32H41N3O6S and a molecular weight of 595.76 g/mol. Its IUPAC name is 2-[2-(2,5-dimethoxyanilino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-(2,5-dimethoxyanilino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID4658230
Molecular FormulaC32H41N3O6S
Molecular Weight595.76 g/mol
Exact Mass595.27
IUPAC Name2-[2-(2,5-dimethoxyanilino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CC2c3nc(Nc4cc(OC)ccc4OC)sc3CC3C(C)(CO)C(O)CCC23C)cc1
InChIInChI=1S/C32H41N3O6S/c1-31-13-12-27(37)32(2,18-36)26(31)16-25-29(22(31)15-28(38)33-17-19-6-8-20(39-3)9-7-19)35-30(42-25)34-23-14-21(40-4)10-11-24(23)41-5/h6-11,14,22,26-27,36-37H,12-13,15-18H2,1-5H3,(H,33,38)(H,34,35)
InChIKeyAYTCERZDWQMSGN-UHFFFAOYSA-N
XLogP5.03
TPSA122.17 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.76
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[2-(2,5-dimethoxyanilino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide 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

2-[2-(2,5-dimethoxyanilino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N,N-diethylacetamide
CID 4983176
2-[2-(2,5-dimethoxyanilino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(3-hydroxyphenyl)acetamide
CID 3609698
N-[4-[2-(benzylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-methoxybenzamide
CID 3869506
N-[7-hydroxy-8-(hydroxymethyl)-4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]hexanamide
CID 3788616
N-[7-hydroxy-8-(hydroxymethyl)-4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]furan-2-carboxamide
CID 5011941
2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(3,5-difluorophenyl)methyl]acetamide
CID 11882982
N-[7-hydroxy-8-(hydroxymethyl)-4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]morpholine-4-carboxamide
CID 3866105
2-[7-hydroxy-8-(hydroxymethyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-prop-2-ynylacetamide
CID 3741264
N-[4-[2-(benzylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]furan-2-carboxamide
CID 3310012
N-[(4S,4aR,7R,8R,8aS)-4-[2-(benzylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]furan-2-carboxamide
CID 11883066
N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]hexanamide
CID 3858651
2-[[2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-2-[(4-methoxybenzoyl)amino]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]amino]ethyl-dimethylazanium
CID 11882932

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethoxyanilino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[2-(2,5-dimethoxyanilino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 4658230) is 2-[2-(2,5-dimethoxyanilino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[2-(2,5-dimethoxyanilino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[2-(2,5-dimethoxyanilino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CC2c3nc(Nc4cc(OC)ccc4OC)sc3CC3C(C)(CO)C(O)CCC23C)cc1.
What is the InChIKey of 2-[2-(2,5-dimethoxyanilino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is AYTCERZDWQMSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O6S/c1-31-13-12-27(37)32(2,18-36)26(31)16-25-29(22(31)15-28(38)33-17-19-6-8-20(39-3)9-7-19)35-30(42-25)34-23-14-21(40-4)10-11-24(23)41-5/h6-11,14,22,26-27,36-37H,12-13,15-18H2,1-5H3,(H,33,38)(H,34,35).
What are the key properties of 2-[2-(2,5-dimethoxyanilino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[2-(2,5-dimethoxyanilino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 595.76 g/mol, XLogP of 5.03, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethoxyanilino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 4658230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).