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]-4-fluorobenzamide

C28H36FN3O4S — CID 11867055

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]-4-fluorobenzamide
SMILESC[C@]1(CO)[C@H]2Cc3sc(NC(=O)c4ccc(F)cc4)nc3[C@@H](CC(=O)NC3CCCC3)[C@]2(C)CC[C@H]1O
InChIInChI=1S/C28H36FN3O4S/c1-27-12-11-22(34)28(2,15-33)21(27)14-20-24(19(27)13-23(35)30-18-5-3-4-6-18)31-26(37-20)32-25(36)16-7-9-17(29)10-8-16/h7-10,18-19,21-22,33-34H,3-6,11-15H2,1-2H3,(H,30,35)(H,31,32,36)/t19-,21+,22-,27+,28+/m1/s1
InChIKeyBFUXGFBLTIGPQB-JEPPUSMKSA-N
MW529.68 g/mol
LogP4.40
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]-4-fluorobenzamide

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]-4-fluorobenzamide (PubChem CID 11867055) has the molecular formula C28H36FN3O4S and a molecular weight of 529.68 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]-4-fluorobenzamide.

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]-4-fluorobenzamide
PubChem CID11867055
Molecular FormulaC28H36FN3O4S
Molecular Weight529.68 g/mol
Exact Mass529.24
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]-4-fluorobenzamide
SMILESC[C@]1(CO)[C@H]2Cc3sc(NC(=O)c4ccc(F)cc4)nc3[C@@H](CC(=O)NC3CCCC3)[C@]2(C)CC[C@H]1O
InChIInChI=1S/C28H36FN3O4S/c1-27-12-11-22(34)28(2,15-33)21(27)14-20-24(19(27)13-23(35)30-18-5-3-4-6-18)31-26(37-20)32-25(36)16-7-9-17(29)10-8-16/h7-10,18-19,21-22,33-34H,3-6,11-15H2,1-2H3,(H,30,35)(H,31,32,36)/t19-,21+,22-,27+,28+/m1/s1
InChIKeyBFUXGFBLTIGPQB-JEPPUSMKSA-N
XLogP4.40
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.68
LogP ≤ 54.40
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]-4-fluorobenzamide with MolForge

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Related Compounds

N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-fluorobenzamide
CID 7134871
N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-fluorobenzamide
CID 7135144
N-[(4S,4aR,7R,8R,8aS)-4-[2-(diethylamino)-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 7135212
N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-3-fluorobenzamide
CID 7135226
N-[(4S,4aR,7R,8R,8aS)-4-[2-[benzyl(methyl)amino]-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 11882863
N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-fluorobenzamide
CID 11882865
N-[(4S,4aR,7R,8R,8aS)-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]-4-fluorobenzamide
CID 11882867
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
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
N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-3-fluorobenzamide
CID 11883120
N-[(4S,4aR,7R,8R,8aS)-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]hexanamide
CID 11885093
2,6-Difluoro-N-((3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-2,3,3a,4,5,5a,6,10,10a,10b-decahydrofuro[3',2':7,8]naphtho[2,3-d]thiazol-8-yl)benzamide
CID 26763244

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]-4-fluorobenzamide?
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]-4-fluorobenzamide (CID 11867055) 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]-4-fluorobenzamide.
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]-4-fluorobenzamide?
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]-4-fluorobenzamide is C[C@]1(CO)[C@H]2Cc3sc(NC(=O)c4ccc(F)cc4)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]-4-fluorobenzamide?
The InChIKey is BFUXGFBLTIGPQB-JEPPUSMKSA-N. The full InChI is InChI=1S/C28H36FN3O4S/c1-27-12-11-22(34)28(2,15-33)21(27)14-20-24(19(27)13-23(35)30-18-5-3-4-6-18)31-26(37-20)32-25(36)16-7-9-17(29)10-8-16/h7-10,18-19,21-22,33-34H,3-6,11-15H2,1-2H3,(H,30,35)(H,31,32,36)/t19-,21+,22-,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]-4-fluorobenzamide?
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]-4-fluorobenzamide has a molecular weight of 529.68 g/mol, XLogP of 4.40, 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]-4-fluorobenzamide is sourced from PubChem (CID 11867055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).