1-[2-[2-[(3-fluorobenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide

C29H37FN4O5S — CID 3609430

About 1-[2-[2-[(3-fluorobenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide

1-[2-[2-[(3-fluorobenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide (PubChem CID 3609430) has the molecular formula C29H37FN4O5S and a molecular weight of 572.70 g/mol. Its IUPAC name is 1-[2-[2-[(3-fluorobenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[2-[(3-fluorobenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide
• PubChem CID: 3609430
• Molecular Formula: C29H37FN4O5S
• Molecular Weight: 572.70 g/mol
• Exact Mass: 572.25
• IUPAC Name: 1-[2-[2-[(3-fluorobenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide
• SMILES: CC1(CO)C(O)CCC2(C)C(CC(=O)N3CCC(C(N)=O)CC3)c3nc(NC(=O)c4cccc(F)c4)sc3CC12
• InChI: InChI=1S/C29H37FN4O5S/c1-28-9-6-22(36)29(2,15-35)21(28)14-20-24(19(28)13-23(37)34-10-7-16(8-11-34)25(31)38)32-27(40-20)33-26(39)17-4-3-5-18(30)12-17/h3-5,12,16,19,21-22,35-36H,6-11,13-15H2,1-2H3,(H2,31,38)(H,32,33,39)
• InChIKey: IJVBOGBSJJWMAE-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 145.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.70
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(3-fluorobenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide?

The IUPAC name of 1-[2-[2-[(3-fluorobenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide (CID 3609430) is 1-[2-[2-[(3-fluorobenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[2-[2-[(3-fluorobenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[2-[2-[(3-fluorobenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide is CC1(CO)C(O)CCC2(C)C(CC(=O)N3CCC(C(N)=O)CC3)c3nc(NC(=O)c4cccc(F)c4)sc3CC12.

What is the InChIKey of 1-[2-[2-[(3-fluorobenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide?

The InChIKey is IJVBOGBSJJWMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN4O5S/c1-28-9-6-22(36)29(2,15-35)21(28)14-20-24(19(28)13-23(37)34-10-7-16(8-11-34)25(31)38)32-27(40-20)33-26(39)17-4-3-5-18(30)12-17/h3-5,12,16,19,21-22,35-36H,6-11,13-15H2,1-2H3,(H2,31,38)(H,32,33,39).

What are the key properties of 1-[2-[2-[(3-fluorobenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide?

1-[2-[2-[(3-fluorobenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide has a molecular weight of 572.70 g/mol, XLogP of 3.06, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[(3-fluorobenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide is sourced from PubChem (CID 3609430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).