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

C29H38FN3O4S — CID 44716858

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

N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclohexylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-fluorobenzamide (PubChem CID 44716858) has the molecular formula C29H38FN3O4S and a molecular weight of 543.71 g/mol. Its IUPAC name is N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclohexylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclohexylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-fluorobenzamide
• PubChem CID: 44716858
• Molecular Formula: C29H38FN3O4S
• Molecular Weight: 543.71 g/mol
• Exact Mass: 543.26
• IUPAC Name: N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclohexylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-fluorobenzamide
• SMILES: C[C@]1(CO)[C@H]2Cc3sc(NC(=O)c4ccc(F)cc4)nc3[C@@H](CC(=O)NC3CCCCC3)[C@]2(C)CC[C@H]1O
• InChI: InChI=1S/C29H38FN3O4S/c1-28-13-12-23(35)29(2,16-34)22(28)15-21-25(20(28)14-24(36)31-19-6-4-3-5-7-19)32-27(38-21)33-26(37)17-8-10-18(30)11-9-17/h8-11,19-20,22-23,34-35H,3-7,12-16H2,1-2H3,(H,31,36)(H,32,33,37)/t20-,22+,23-,28+,29+/m1/s1
• InChIKey: JTKNHSREXMDSGT-RUMONJKUSA-N
• XLogP: 4.79
• TPSA: 111.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.71
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclohexylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-fluorobenzamide (CID 44716858) is N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclohexylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-fluorobenzamide.

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

The canonical SMILES for N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclohexylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-fluorobenzamide is C[C@]1(CO)[C@H]2Cc3sc(NC(=O)c4ccc(F)cc4)nc3[C@@H](CC(=O)NC3CCCCC3)[C@]2(C)CC[C@H]1O.

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

The InChIKey is JTKNHSREXMDSGT-RUMONJKUSA-N. The full InChI is InChI=1S/C29H38FN3O4S/c1-28-13-12-23(35)29(2,16-34)22(28)15-21-25(20(28)14-24(36)31-19-6-4-3-5-7-19)32-27(38-21)33-26(37)17-8-10-18(30)11-9-17/h8-11,19-20,22-23,34-35H,3-7,12-16H2,1-2H3,(H,31,36)(H,32,33,37)/t20-,22+,23-,28+,29+/m1/s1.

What are the key properties of N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclohexylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-fluorobenzamide?

N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclohexylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-fluorobenzamide has a molecular weight of 543.71 g/mol, XLogP of 4.79, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclohexylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 44716858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).