2-[(4R,4aR,7R,8R,8aR)-7-hydroxy-8-(hydroxymethyl)-2-[(2-methoxyacetyl)amino]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N,N-diethylacetamide

C23H37N3O5S — CID 162910773

IUPAC2-[(4R,4aR,7R,8R,8aR)-7-hydroxy-8-(hydroxymethyl)-2-[(2-methoxyacetyl)amino]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)C[C@H]1c2nc(NC(=O)COC)sc2C[C@H]2[C@](C)(CO)[C@H](O)CC[C@]21C
InChIInChI=1S/C23H37N3O5S/c1-6-26(7-2)19(30)10-14-20-15(32-21(25-20)24-18(29)12-31-5)11-16-22(14,3)9-8-17(28)23(16,4)13-27/h14,16-17,27-28H,6-13H2,1-5H3,(H,24,25,29)/t14-,16+,17+,22-,23-/m0/s1
InChIKeyCVKHCZRTWQQZHF-LWUZCHFKSA-N
MW467.63 g/mol
LogP2.40
Rot. Bonds8

About 2-[(4R,4aR,7R,8R,8aR)-7-hydroxy-8-(hydroxymethyl)-2-[(2-methoxyacetyl)amino]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N,N-diethylacetamide

2-[(4R,4aR,7R,8R,8aR)-7-hydroxy-8-(hydroxymethyl)-2-[(2-methoxyacetyl)amino]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N,N-diethylacetamide (PubChem CID 162910773) has the molecular formula C23H37N3O5S and a molecular weight of 467.63 g/mol. Its IUPAC name is 2-[(4R,4aR,7R,8R,8aR)-7-hydroxy-8-(hydroxymethyl)-2-[(2-methoxyacetyl)amino]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[(4R,4aR,7R,8R,8aR)-7-hydroxy-8-(hydroxymethyl)-2-[(2-methoxyacetyl)amino]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N,N-diethylacetamide
PubChem CID162910773
Molecular FormulaC23H37N3O5S
Molecular Weight467.63 g/mol
Exact Mass467.25
IUPAC Name2-[(4R,4aR,7R,8R,8aR)-7-hydroxy-8-(hydroxymethyl)-2-[(2-methoxyacetyl)amino]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)C[C@H]1c2nc(NC(=O)COC)sc2C[C@H]2[C@](C)(CO)[C@H](O)CC[C@]21C
InChIInChI=1S/C23H37N3O5S/c1-6-26(7-2)19(30)10-14-20-15(32-21(25-20)24-18(29)12-31-5)11-16-22(14,3)9-8-17(28)23(16,4)13-27/h14,16-17,27-28H,6-13H2,1-5H3,(H,24,25,29)/t14-,16+,17+,22-,23-/m0/s1
InChIKeyCVKHCZRTWQQZHF-LWUZCHFKSA-N
XLogP2.40
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.63
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(4R,4aR,7R,8R,8aR)-7-hydroxy-8-(hydroxymethyl)-2-[(2-methoxyacetyl)amino]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N,N-diethylacetamide with MolForge

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Related Compounds

N-[(4R,4aR,7R,8R,8aR)-4-[2-(diethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide
CID 162813103
N-[(4R,4aR,7R,8R,8aR)-4-[2-(diethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclobutanecarboxamide
CID 162807307
2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-2-[(2-methoxyacetyl)amino]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-cyclohexylacetamide
CID 25391012
N-[4-[2-(diethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]morpholine-4-carboxamide
CID 3833118
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
N,N-diethyl-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(pyridin-3-ylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide
CID 3677316
N-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]hexanamide
CID 3526121
N-[4-[2-(cyclopropylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide
CID 3687068
2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(methylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(2-methoxyethyl)acetamide
CID 11883137
N-[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]hexanamide
CID 3730452
2-[(4S,4aR,7R,8R,8aR)-2-acetamido-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-enylacetamide
CID 162856498
N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclopentylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide
CID 11867048

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,4aR,7R,8R,8aR)-7-hydroxy-8-(hydroxymethyl)-2-[(2-methoxyacetyl)amino]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[(4R,4aR,7R,8R,8aR)-7-hydroxy-8-(hydroxymethyl)-2-[(2-methoxyacetyl)amino]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N,N-diethylacetamide (CID 162910773) is 2-[(4R,4aR,7R,8R,8aR)-7-hydroxy-8-(hydroxymethyl)-2-[(2-methoxyacetyl)amino]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[(4R,4aR,7R,8R,8aR)-7-hydroxy-8-(hydroxymethyl)-2-[(2-methoxyacetyl)amino]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[(4R,4aR,7R,8R,8aR)-7-hydroxy-8-(hydroxymethyl)-2-[(2-methoxyacetyl)amino]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N,N-diethylacetamide is CCN(CC)C(=O)C[C@H]1c2nc(NC(=O)COC)sc2C[C@H]2[C@](C)(CO)[C@H](O)CC[C@]21C.
What is the InChIKey of 2-[(4R,4aR,7R,8R,8aR)-7-hydroxy-8-(hydroxymethyl)-2-[(2-methoxyacetyl)amino]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N,N-diethylacetamide?
The InChIKey is CVKHCZRTWQQZHF-LWUZCHFKSA-N. The full InChI is InChI=1S/C23H37N3O5S/c1-6-26(7-2)19(30)10-14-20-15(32-21(25-20)24-18(29)12-31-5)11-16-22(14,3)9-8-17(28)23(16,4)13-27/h14,16-17,27-28H,6-13H2,1-5H3,(H,24,25,29)/t14-,16+,17+,22-,23-/m0/s1.
What are the key properties of 2-[(4R,4aR,7R,8R,8aR)-7-hydroxy-8-(hydroxymethyl)-2-[(2-methoxyacetyl)amino]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N,N-diethylacetamide?
2-[(4R,4aR,7R,8R,8aR)-7-hydroxy-8-(hydroxymethyl)-2-[(2-methoxyacetyl)amino]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N,N-diethylacetamide has a molecular weight of 467.63 g/mol, XLogP of 2.40, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,4aR,7R,8R,8aR)-7-hydroxy-8-(hydroxymethyl)-2-[(2-methoxyacetyl)amino]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N,N-diethylacetamide is sourced from PubChem (CID 162910773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).