N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2-methoxyacetamide

C25H39N3O5S — CID 7135204

IUPACN-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)N1CCC(C)CC1
InChIInChI=1S/C25H39N3O5S/c1-15-6-9-28(10-7-15)21(32)11-16-22-17(34-23(27-22)26-20(31)13-33-4)12-18-24(16,2)8-5-19(30)25(18,3)14-29/h15-16,18-19,29-30H,5-14H2,1-4H3,(H,26,27,31)/t16-,18+,19-,24+,25+/m1/s1
InChIKeyDDLDNUMJRRMFLU-LDWUQXNOSA-N
MW493.67 g/mol
LogP2.79
Rot. Bonds6

About N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2-methoxyacetamide

N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2-methoxyacetamide (PubChem CID 7135204) has the molecular formula C25H39N3O5S and a molecular weight of 493.67 g/mol. Its IUPAC name is N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2-methoxyacetamide
PubChem CID7135204
Molecular FormulaC25H39N3O5S
Molecular Weight493.67 g/mol
Exact Mass493.26
IUPAC NameN-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)N1CCC(C)CC1
InChIInChI=1S/C25H39N3O5S/c1-15-6-9-28(10-7-15)21(32)11-16-22-17(34-23(27-22)26-20(31)13-33-4)12-18-24(16,2)8-5-19(30)25(18,3)14-29/h15-16,18-19,29-30H,5-14H2,1-4H3,(H,26,27,31)/t16-,18+,19-,24+,25+/m1/s1
InChIKeyDDLDNUMJRRMFLU-LDWUQXNOSA-N
XLogP2.79
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.67
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2-methoxyacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2-methoxyacetamide?
The IUPAC name of N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2-methoxyacetamide (CID 7135204) is N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2-methoxyacetamide?
The canonical SMILES for N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2-methoxyacetamide is COCC(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)N1CCC(C)CC1.
What is the InChIKey of N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2-methoxyacetamide?
The InChIKey is DDLDNUMJRRMFLU-LDWUQXNOSA-N. The full InChI is InChI=1S/C25H39N3O5S/c1-15-6-9-28(10-7-15)21(32)11-16-22-17(34-23(27-22)26-20(31)13-33-4)12-18-24(16,2)8-5-19(30)25(18,3)14-29/h15-16,18-19,29-30H,5-14H2,1-4H3,(H,26,27,31)/t16-,18+,19-,24+,25+/m1/s1.
What are the key properties of N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2-methoxyacetamide?
N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2-methoxyacetamide has a molecular weight of 493.67 g/mol, XLogP of 2.79, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2-methoxyacetamide is sourced from PubChem (CID 7135204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).