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

C25H38N4O6S — CID 11882945

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

N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]morpholine-4-carboxamide (PubChem CID 11882945) has the molecular formula C25H38N4O6S and a molecular weight of 522.67 g/mol. Its IUPAC name is N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]morpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]morpholine-4-carboxamide
• PubChem CID: 11882945
• Molecular Formula: C25H38N4O6S
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.25
• IUPAC Name: N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]morpholine-4-carboxamide
• SMILES: C[C@]1(CO)[C@H]2Cc3sc(NC(=O)N4CCOCC4)nc3[C@@H](CC(=O)N3CCOCC3)[C@]2(C)CC[C@H]1O
• InChI: InChI=1S/C25H38N4O6S/c1-24-4-3-19(31)25(2,15-30)18(24)14-17-21(16(24)13-20(32)28-5-9-34-10-6-28)26-22(36-17)27-23(33)29-7-11-35-12-8-29/h16,18-19,30-31H,3-15H2,1-2H3,(H,26,27,33)/t16-,18+,19-,24+,25+/m1/s1
• InChIKey: ORJXSFNVRZEMGB-LDWUQXNOSA-N
• XLogP: 1.67
• TPSA: 124.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]morpholine-4-carboxamide?

The IUPAC name of N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]morpholine-4-carboxamide (CID 11882945) is N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]morpholine-4-carboxamide.

What is the SMILES notation for N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]morpholine-4-carboxamide?

The canonical SMILES for N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]morpholine-4-carboxamide is C[C@]1(CO)[C@H]2Cc3sc(NC(=O)N4CCOCC4)nc3[C@@H](CC(=O)N3CCOCC3)[C@]2(C)CC[C@H]1O.

What is the InChIKey of N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]morpholine-4-carboxamide?

The InChIKey is ORJXSFNVRZEMGB-LDWUQXNOSA-N. The full InChI is InChI=1S/C25H38N4O6S/c1-24-4-3-19(31)25(2,15-30)18(24)14-17-21(16(24)13-20(32)28-5-9-34-10-6-28)26-22(36-17)27-23(33)29-7-11-35-12-8-29/h16,18-19,30-31H,3-15H2,1-2H3,(H,26,27,33)/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-morpholin-4-yl-2-oxoethyl)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]morpholine-4-carboxamide?

N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]morpholine-4-carboxamide has a molecular weight of 522.67 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 8 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-morpholin-4-yl-2-oxoethyl)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 11882945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).