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

C30H32F3N3O4S — CID 3824649

IUPACN-[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
SMILESCC1(CO)C(O)CCC2(C)C(CC(=O)NCc3cc(F)cc(F)c3)c3nc(NC(=O)c4cccc(F)c4)sc3CC12
InChIInChI=1S/C30H32F3N3O4S/c1-29-7-6-24(38)30(2,15-37)23(29)13-22-26(35-28(41-22)36-27(40)17-4-3-5-18(31)10-17)21(29)12-25(39)34-14-16-8-19(32)11-20(33)9-16/h3-5,8-11,21,23-24,37-38H,6-7,12-15H2,1-2H3,(H,34,39)(H,35,36,40)
InChIKeyJBKHYMVKMKYVGF-UHFFFAOYSA-N
MW587.66 g/mol
LogP4.93
Rot. Bonds7

About 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

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 (PubChem CID 3824649) has the molecular formula C30H32F3N3O4S and a molecular weight of 587.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID3824649
Molecular FormulaC30H32F3N3O4S
Molecular Weight587.66 g/mol
Exact Mass587.21
IUPAC NameN-[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
SMILESCC1(CO)C(O)CCC2(C)C(CC(=O)NCc3cc(F)cc(F)c3)c3nc(NC(=O)c4cccc(F)c4)sc3CC12
InChIInChI=1S/C30H32F3N3O4S/c1-29-7-6-24(38)30(2,15-37)23(29)13-22-26(35-28(41-22)36-27(40)17-4-3-5-18(31)10-17)21(29)12-25(39)34-14-16-8-19(32)11-20(33)9-16/h3-5,8-11,21,23-24,37-38H,6-7,12-15H2,1-2H3,(H,34,39)(H,35,36,40)
InChIKeyJBKHYMVKMKYVGF-UHFFFAOYSA-N
XLogP4.93
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.66
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-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 5190776
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-[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]cyclobutanecarboxamide
CID 3541540
2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(3,5-difluorophenyl)methyl]acetamide
CID 11882982
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-(benzylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-methoxybenzamide
CID 3869506
1-[2-[2-[(3-fluorobenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide
CID 3609430
N-[(4S,4aR,7R,8R,8aS)-4-[2-(benzylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]furan-2-carboxamide
CID 11883066
N-[4-[2-(benzylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]furan-2-carboxamide
CID 3310012
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
2,6-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(CO)C(O)CCC2(C)C(CC(=O)NCc3cc(F)cc(F)c3)c3nc(NC(=O)c4cccc(F)c4)sc3CC12.
What is the InChIKey of 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?
The InChIKey is JBKHYMVKMKYVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N3O4S/c1-29-7-6-24(38)30(2,15-37)23(29)13-22-26(35-28(41-22)36-27(40)17-4-3-5-18(31)10-17)21(29)12-25(39)34-14-16-8-19(32)11-20(33)9-16/h3-5,8-11,21,23-24,37-38H,6-7,12-15H2,1-2H3,(H,34,39)(H,35,36,40).
What are the key properties of 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?
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 has a molecular weight of 587.66 g/mol, XLogP of 4.93, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3824649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).