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

C31H35F2N3O5S — CID 11883041

IUPACN-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide
SMILESCOc1ccc(CNC(=O)C[C@@H]2c3nc(NC(=O)c4c(F)cccc4F)sc3C[C@@H]3[C@](C)(CO)[C@H](O)CC[C@]32C)cc1
InChIInChI=1S/C31H35F2N3O5S/c1-30-12-11-24(38)31(2,16-37)23(30)14-22-27(19(30)13-25(39)34-15-17-7-9-18(41-3)10-8-17)35-29(42-22)36-28(40)26-20(32)5-4-6-21(26)33/h4-10,19,23-24,37-38H,11-16H2,1-3H3,(H,34,39)(H,35,36,40)/t19-,23+,24-,30+,31+/m1/s1
InChIKeySXJYDJFTKHOYGG-PEAOQQKQSA-N
MW599.70 g/mol
LogP4.80
Rot. Bonds8

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

N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide (PubChem CID 11883041) has the molecular formula C31H35F2N3O5S and a molecular weight of 599.70 g/mol. Its IUPAC name is N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide
PubChem CID11883041
Molecular FormulaC31H35F2N3O5S
Molecular Weight599.70 g/mol
Exact Mass599.23
IUPAC NameN-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide
SMILESCOc1ccc(CNC(=O)C[C@@H]2c3nc(NC(=O)c4c(F)cccc4F)sc3C[C@@H]3[C@](C)(CO)[C@H](O)CC[C@]32C)cc1
InChIInChI=1S/C31H35F2N3O5S/c1-30-12-11-24(38)31(2,16-37)23(30)14-22-27(19(30)13-25(39)34-15-17-7-9-18(41-3)10-8-17)35-29(42-22)36-28(40)26-20(32)5-4-6-21(26)33/h4-10,19,23-24,37-38H,11-16H2,1-3H3,(H,34,39)(H,35,36,40)/t19-,23+,24-,30+,31+/m1/s1
InChIKeySXJYDJFTKHOYGG-PEAOQQKQSA-N
XLogP4.80
TPSA120.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.70
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide 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)-4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide (CID 11883041) is N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide is COc1ccc(CNC(=O)C[C@@H]2c3nc(NC(=O)c4c(F)cccc4F)sc3C[C@@H]3[C@](C)(CO)[C@H](O)CC[C@]32C)cc1.
What is the InChIKey of N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide?
The InChIKey is SXJYDJFTKHOYGG-PEAOQQKQSA-N. The full InChI is InChI=1S/C31H35F2N3O5S/c1-30-12-11-24(38)31(2,16-37)23(30)14-22-27(19(30)13-25(39)34-15-17-7-9-18(41-3)10-8-17)35-29(42-22)36-28(40)26-20(32)5-4-6-21(26)33/h4-10,19,23-24,37-38H,11-16H2,1-3H3,(H,34,39)(H,35,36,40)/t19-,23+,24-,30+,31+/m1/s1.
What are the key properties of N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide?
N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide has a molecular weight of 599.70 g/mol, XLogP of 4.80, 8 rotatable bonds, 4 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)-4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 11883041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).