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

C29H39F2N3O4S — CID 11885093

IUPACN-[(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
SMILESCCCCCC(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)NCc1cc(F)cc(F)c1
InChIInChI=1S/C29H39F2N3O4S/c1-4-5-6-7-24(37)33-27-34-26-20(13-25(38)32-15-17-10-18(30)12-19(31)11-17)28(2)9-8-23(36)29(3,16-35)22(28)14-21(26)39-27/h10-12,20,22-23,35-36H,4-9,13-16H2,1-3H3,(H,32,38)(H,33,34,37)/t20-,22+,23-,28+,29+/m1/s1
InChIKeyHNAFLMKFVSJVAH-RUMONJKUSA-N
MW563.71 g/mol
LogP5.06
Rot. Bonds10

About 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

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 (PubChem CID 11885093) has the molecular formula C29H39F2N3O4S and a molecular weight of 563.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID11885093
Molecular FormulaC29H39F2N3O4S
Molecular Weight563.71 g/mol
Exact Mass563.26
IUPAC NameN-[(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
SMILESCCCCCC(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)NCc1cc(F)cc(F)c1
InChIInChI=1S/C29H39F2N3O4S/c1-4-5-6-7-24(37)33-27-34-26-20(13-25(38)32-15-17-10-18(30)12-19(31)11-17)28(2)9-8-23(36)29(3,16-35)22(28)14-21(26)39-27/h10-12,20,22-23,35-36H,4-9,13-16H2,1-3H3,(H,32,38)(H,33,34,37)/t20-,22+,23-,28+,29+/m1/s1
InChIKeyHNAFLMKFVSJVAH-RUMONJKUSA-N
XLogP5.06
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.71
LogP ≤ 55.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCC(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)NCc1cc(F)cc(F)c1.
What is the InChIKey of 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?
The InChIKey is HNAFLMKFVSJVAH-RUMONJKUSA-N. The full InChI is InChI=1S/C29H39F2N3O4S/c1-4-5-6-7-24(37)33-27-34-26-20(13-25(38)32-15-17-10-18(30)12-19(31)11-17)28(2)9-8-23(36)29(3,16-35)22(28)14-21(26)39-27/h10-12,20,22-23,35-36H,4-9,13-16H2,1-3H3,(H,32,38)(H,33,34,37)/t20-,22+,23-,28+,29+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 563.71 g/mol, XLogP of 5.06, 10 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-[(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 is sourced from PubChem (CID 11885093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).