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

C29H38FN3O4S — CID 7135226

IUPACN-[(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
SMILESCC1CCN(C(=O)C[C@@H]2c3nc(NC(=O)c4cccc(F)c4)sc3C[C@@H]3[C@](C)(CO)[C@H](O)CC[C@]32C)CC1
InChIInChI=1S/C29H38FN3O4S/c1-17-8-11-33(12-9-17)24(36)14-20-25-21(15-22-28(20,2)10-7-23(35)29(22,3)16-34)38-27(31-25)32-26(37)18-5-4-6-19(30)13-18/h4-6,13,17,20,22-23,34-35H,7-12,14-16H2,1-3H3,(H,31,32,37)/t20-,22+,23-,28+,29+/m1/s1
InChIKeyRLQONPYPBIUOQZ-RUMONJKUSA-N
MW543.71 g/mol
LogP4.60
Rot. Bonds5

About 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

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 (PubChem CID 7135226) has the molecular formula C29H38FN3O4S and a molecular weight of 543.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID7135226
Molecular FormulaC29H38FN3O4S
Molecular Weight543.71 g/mol
Exact Mass543.26
IUPAC NameN-[(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
SMILESCC1CCN(C(=O)C[C@@H]2c3nc(NC(=O)c4cccc(F)c4)sc3C[C@@H]3[C@](C)(CO)[C@H](O)CC[C@]32C)CC1
InChIInChI=1S/C29H38FN3O4S/c1-17-8-11-33(12-9-17)24(36)14-20-25-21(15-22-28(20,2)10-7-23(35)29(22,3)16-34)38-27(31-25)32-26(37)18-5-4-6-19(30)13-18/h4-6,13,17,20,22-23,34-35H,7-12,14-16H2,1-3H3,(H,31,32,37)/t20-,22+,23-,28+,29+/m1/s1
InChIKeyRLQONPYPBIUOQZ-RUMONJKUSA-N
XLogP4.60
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.71
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 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)-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
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)-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCN(C(=O)C[C@@H]2c3nc(NC(=O)c4cccc(F)c4)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)-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?
The InChIKey is RLQONPYPBIUOQZ-RUMONJKUSA-N. The full InChI is InChI=1S/C29H38FN3O4S/c1-17-8-11-33(12-9-17)24(36)14-20-25-21(15-22-28(20,2)10-7-23(35)29(22,3)16-34)38-27(31-25)32-26(37)18-5-4-6-19(30)13-18/h4-6,13,17,20,22-23,34-35H,7-12,14-16H2,1-3H3,(H,31,32,37)/t20-,22+,23-,28+,29+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 543.71 g/mol, XLogP of 4.60, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7135226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).