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]hexanamide

C28H39N3O4S — CID 40586260

IUPACN-[(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]hexanamide
SMILESCCCCCC(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)Nc1ccccc1
InChIInChI=1S/C28H39N3O4S/c1-4-5-7-12-23(34)30-26-31-25-19(15-24(35)29-18-10-8-6-9-11-18)27(2)14-13-22(33)28(3,17-32)21(27)16-20(25)36-26/h6,8-11,19,21-22,32-33H,4-5,7,12-17H2,1-3H3,(H,29,35)(H,30,31,34)/t19-,21+,22-,27+,28+/m1/s1
InChIKeyDMIXIVRIDNFDFW-JEPPUSMKSA-N
MW513.70 g/mol
LogP5.11
Rot. Bonds9

About 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]hexanamide

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]hexanamide (PubChem CID 40586260) has the molecular formula C28H39N3O4S and a molecular weight of 513.70 g/mol. Its IUPAC name is 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]hexanamide.

Molecular Properties

Compound NameN-[(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]hexanamide
PubChem CID40586260
Molecular FormulaC28H39N3O4S
Molecular Weight513.70 g/mol
Exact Mass513.27
IUPAC NameN-[(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]hexanamide
SMILESCCCCCC(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)Nc1ccccc1
InChIInChI=1S/C28H39N3O4S/c1-4-5-7-12-23(34)30-26-31-25-19(15-24(35)29-18-10-8-6-9-11-18)27(2)14-13-22(33)28(3,17-32)21(27)16-20(25)36-26/h6,8-11,19,21-22,32-33H,4-5,7,12-17H2,1-3H3,(H,29,35)(H,30,31,34)/t19-,21+,22-,27+,28+/m1/s1
InChIKeyDMIXIVRIDNFDFW-JEPPUSMKSA-N
XLogP5.11
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.70
LogP ≤ 55.11
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-anilino-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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]hexanamide?
The IUPAC name of 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]hexanamide (CID 40586260) is 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]hexanamide.
What is the SMILES notation for 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]hexanamide?
The canonical SMILES for 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]hexanamide is CCCCCC(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)Nc1ccccc1.
What is the InChIKey of 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]hexanamide?
The InChIKey is DMIXIVRIDNFDFW-JEPPUSMKSA-N. The full InChI is InChI=1S/C28H39N3O4S/c1-4-5-7-12-23(34)30-26-31-25-19(15-24(35)29-18-10-8-6-9-11-18)27(2)14-13-22(33)28(3,17-32)21(27)16-20(25)36-26/h6,8-11,19,21-22,32-33H,4-5,7,12-17H2,1-3H3,(H,29,35)(H,30,31,34)/t19-,21+,22-,27+,28+/m1/s1.
What are the key properties of 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]hexanamide?
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]hexanamide has a molecular weight of 513.70 g/mol, XLogP of 5.11, 9 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-anilino-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 40586260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).