N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclopentylamino)-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

C28H35F2N3O4S — CID 11883038

IUPACN-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclopentylamino)-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
SMILESC[C@]1(CO)[C@H]2Cc3sc(NC(=O)c4c(F)cccc4F)nc3[C@@H](CC(=O)NC3CCCC3)[C@]2(C)CC[C@H]1O
InChIInChI=1S/C28H35F2N3O4S/c1-27-11-10-21(35)28(2,14-34)20(27)13-19-24(16(27)12-22(36)31-15-6-3-4-7-15)32-26(38-19)33-25(37)23-17(29)8-5-9-18(23)30/h5,8-9,15-16,20-21,34-35H,3-4,6-7,10-14H2,1-2H3,(H,31,36)(H,32,33,37)/t16-,20+,21-,27+,28+/m1/s1
InChIKeyMROGMLLBTPOSJU-VKYPPKJQSA-N
MW547.67 g/mol
LogP4.54
Rot. Bonds6

About N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclopentylamino)-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

N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclopentylamino)-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 (PubChem CID 11883038) has the molecular formula C28H35F2N3O4S and a molecular weight of 547.67 g/mol. Its IUPAC name is N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclopentylamino)-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.

Molecular Properties

Compound NameN-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclopentylamino)-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
PubChem CID11883038
Molecular FormulaC28H35F2N3O4S
Molecular Weight547.67 g/mol
Exact Mass547.23
IUPAC NameN-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclopentylamino)-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
SMILESC[C@]1(CO)[C@H]2Cc3sc(NC(=O)c4c(F)cccc4F)nc3[C@@H](CC(=O)NC3CCCC3)[C@]2(C)CC[C@H]1O
InChIInChI=1S/C28H35F2N3O4S/c1-27-11-10-21(35)28(2,14-34)20(27)13-19-24(16(27)12-22(36)31-15-6-3-4-7-15)32-26(38-19)33-25(37)23-17(29)8-5-9-18(23)30/h5,8-9,15-16,20-21,34-35H,3-4,6-7,10-14H2,1-2H3,(H,31,36)(H,32,33,37)/t16-,20+,21-,27+,28+/m1/s1
InChIKeyMROGMLLBTPOSJU-VKYPPKJQSA-N
XLogP4.54
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.67
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclopentylamino)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclopentylamino)-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?
The IUPAC name of N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclopentylamino)-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 11883038) is N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclopentylamino)-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.
What is the SMILES notation for N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclopentylamino)-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?
The canonical SMILES for N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclopentylamino)-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 is C[C@]1(CO)[C@H]2Cc3sc(NC(=O)c4c(F)cccc4F)nc3[C@@H](CC(=O)NC3CCCC3)[C@]2(C)CC[C@H]1O.
What is the InChIKey of N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclopentylamino)-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?
The InChIKey is MROGMLLBTPOSJU-VKYPPKJQSA-N. The full InChI is InChI=1S/C28H35F2N3O4S/c1-27-11-10-21(35)28(2,14-34)20(27)13-19-24(16(27)12-22(36)31-15-6-3-4-7-15)32-26(38-19)33-25(37)23-17(29)8-5-9-18(23)30/h5,8-9,15-16,20-21,34-35H,3-4,6-7,10-14H2,1-2H3,(H,31,36)(H,32,33,37)/t16-,20+,21-,27+,28+/m1/s1.
What are the key properties of N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclopentylamino)-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?
N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclopentylamino)-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 has a molecular weight of 547.67 g/mol, XLogP of 4.54, 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-(cyclopentylamino)-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 is sourced from PubChem (CID 11883038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).