2,6-difluoro-N-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(1-phenylethylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]benzamide

C31H35F2N3O4S — CID 5007355

IUPAC2,6-difluoro-N-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(1-phenylethylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]benzamide
SMILESCC(NC(=O)CC1c2nc(NC(=O)c3c(F)cccc3F)sc2CC2C(C)(CO)C(O)CCC12C)c1ccccc1
InChIInChI=1S/C31H35F2N3O4S/c1-17(18-8-5-4-6-9-18)34-25(39)14-19-27-22(15-23-30(19,2)13-12-24(38)31(23,3)16-37)41-29(35-27)36-28(40)26-20(32)10-7-11-21(26)33/h4-11,17,19,23-24,37-38H,12-16H2,1-3H3,(H,34,39)(H,35,36,40)
InChIKeyGGWNOKSYZOIYPU-UHFFFAOYSA-N
MW583.70 g/mol
LogP5.36
Rot. Bonds7

About 2,6-difluoro-N-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(1-phenylethylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]benzamide

2,6-difluoro-N-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(1-phenylethylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]benzamide (PubChem CID 5007355) has the molecular formula C31H35F2N3O4S and a molecular weight of 583.70 g/mol. Its IUPAC name is 2,6-difluoro-N-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(1-phenylethylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(1-phenylethylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]benzamide
PubChem CID5007355
Molecular FormulaC31H35F2N3O4S
Molecular Weight583.70 g/mol
Exact Mass583.23
IUPAC Name2,6-difluoro-N-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(1-phenylethylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]benzamide
SMILESCC(NC(=O)CC1c2nc(NC(=O)c3c(F)cccc3F)sc2CC2C(C)(CO)C(O)CCC12C)c1ccccc1
InChIInChI=1S/C31H35F2N3O4S/c1-17(18-8-5-4-6-9-18)34-25(39)14-19-27-22(15-23-30(19,2)13-12-24(38)31(23,3)16-37)41-29(35-27)36-28(40)26-20(32)10-7-11-21(26)33/h4-11,17,19,23-24,37-38H,12-16H2,1-3H3,(H,34,39)(H,35,36,40)
InChIKeyGGWNOKSYZOIYPU-UHFFFAOYSA-N
XLogP5.36
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.70
LogP ≤ 55.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2,6-difluoro-N-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(1-phenylethylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]benzamide with MolForge

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Related Compounds

N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4-[2-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide
CID 7135130
N-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(1-phenylethylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]furan-2-carboxamide
CID 3690427
2-[2-anilino-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(1-phenylethyl)acetamide
CID 4646190
2,6-difluoro-N-[7-hydroxy-8-(hydroxymethyl)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]benzamide
CID 5007022
N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide
CID 5007024
2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(prop-2-enylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 7135306
2-[2-(butylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(1-phenylethyl)acetamide
CID 3419320
3-fluoro-N-[7-hydroxy-8-(hydroxymethyl)-4-[2-[(1-hydroxy-4-methylpentan-2-yl)amino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]benzamide
CID 3864332
N-[4-(2-anilino-2-oxoethyl)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-3-fluorobenzamide
CID 3854663
N-[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]-3-fluorobenzamide
CID 3797788
N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclobutanecarboxamide
CID 7135183
N-[4-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-3-fluorobenzamide
CID 3824649

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(1-phenylethylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]benzamide?
The IUPAC name of 2,6-difluoro-N-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(1-phenylethylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]benzamide (CID 5007355) is 2,6-difluoro-N-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(1-phenylethylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(1-phenylethylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(1-phenylethylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]benzamide is CC(NC(=O)CC1c2nc(NC(=O)c3c(F)cccc3F)sc2CC2C(C)(CO)C(O)CCC12C)c1ccccc1.
What is the InChIKey of 2,6-difluoro-N-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(1-phenylethylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]benzamide?
The InChIKey is GGWNOKSYZOIYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N3O4S/c1-17(18-8-5-4-6-9-18)34-25(39)14-19-27-22(15-23-30(19,2)13-12-24(38)31(23,3)16-37)41-29(35-27)36-28(40)26-20(32)10-7-11-21(26)33/h4-11,17,19,23-24,37-38H,12-16H2,1-3H3,(H,34,39)(H,35,36,40).
What are the key properties of 2,6-difluoro-N-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(1-phenylethylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]benzamide?
2,6-difluoro-N-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(1-phenylethylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]benzamide has a molecular weight of 583.70 g/mol, XLogP of 5.36, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(1-phenylethylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]benzamide is sourced from PubChem (CID 5007355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).