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-(pyridin-3-ylmethyl)acetamide

C25H34N4O5S — CID 11867292

IUPAC2-[(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-(pyridin-3-ylmethyl)acetamide
SMILESCOCC(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)NCc1cccnc1
InChIInChI=1S/C25H34N4O5S/c1-24-7-6-19(31)25(2,14-30)18(24)10-17-22(29-23(35-17)28-21(33)13-34-3)16(24)9-20(32)27-12-15-5-4-8-26-11-15/h4-5,8,11,16,18-19,30-31H,6-7,9-10,12-14H2,1-3H3,(H,27,32)(H,28,29,33)/t16-,18+,19-,24+,25+/m1/s1
InChIKeyPPEGEISGFOYKRN-LDWUQXNOSA-N
MW502.64 g/mol
LogP2.24
Rot. Bonds8

About 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-(pyridin-3-ylmethyl)acetamide

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-(pyridin-3-ylmethyl)acetamide (PubChem CID 11867292) has the molecular formula C25H34N4O5S and a molecular weight of 502.64 g/mol. Its IUPAC name is 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-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(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-(pyridin-3-ylmethyl)acetamide
PubChem CID11867292
Molecular FormulaC25H34N4O5S
Molecular Weight502.64 g/mol
Exact Mass502.22
IUPAC Name2-[(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-(pyridin-3-ylmethyl)acetamide
SMILESCOCC(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)NCc1cccnc1
InChIInChI=1S/C25H34N4O5S/c1-24-7-6-19(31)25(2,14-30)18(24)10-17-22(29-23(35-17)28-21(33)13-34-3)16(24)9-20(32)27-12-15-5-4-8-26-11-15/h4-5,8,11,16,18-19,30-31H,6-7,9-10,12-14H2,1-3H3,(H,27,32)(H,28,29,33)/t16-,18+,19-,24+,25+/m1/s1
InChIKeyPPEGEISGFOYKRN-LDWUQXNOSA-N
XLogP2.24
TPSA133.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.64
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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-(pyridin-3-ylmethyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 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-(pyridin-3-ylmethyl)acetamide (CID 11867292) is 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-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 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-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 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-(pyridin-3-ylmethyl)acetamide is COCC(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)NCc1cccnc1.
What is the InChIKey of 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-(pyridin-3-ylmethyl)acetamide?
The InChIKey is PPEGEISGFOYKRN-LDWUQXNOSA-N. The full InChI is InChI=1S/C25H34N4O5S/c1-24-7-6-19(31)25(2,14-30)18(24)10-17-22(29-23(35-17)28-21(33)13-34-3)16(24)9-20(32)27-12-15-5-4-8-26-11-15/h4-5,8,11,16,18-19,30-31H,6-7,9-10,12-14H2,1-3H3,(H,27,32)(H,28,29,33)/t16-,18+,19-,24+,25+/m1/s1.
What are the key properties of 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-(pyridin-3-ylmethyl)acetamide?
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-(pyridin-3-ylmethyl)acetamide has a molecular weight of 502.64 g/mol, XLogP of 2.24, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 11867292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).