N-(2-acetamidoethyl)-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-phenyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide

C26H35N3O4S — CID 3856098

IUPACN-(2-acetamidoethyl)-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-phenyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide
SMILESCC(=O)NCCNC(=O)CC1c2nc(-c3ccccc3)sc2CC2C(C)(CO)C(O)CCC12C
InChIInChI=1S/C26H35N3O4S/c1-16(31)27-11-12-28-22(33)13-18-23-19(34-24(29-23)17-7-5-4-6-8-17)14-20-25(18,2)10-9-21(32)26(20,3)15-30/h4-8,18,20-21,30,32H,9-15H2,1-3H3,(H,27,31)(H,28,33)
InChIKeyHJWDWUVWJPBFKA-UHFFFAOYSA-N
MW485.65 g/mol
LogP2.87
Rot. Bonds7

About N-(2-acetamidoethyl)-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-phenyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide

N-(2-acetamidoethyl)-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-phenyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide (PubChem CID 3856098) has the molecular formula C26H35N3O4S and a molecular weight of 485.65 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-phenyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-phenyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide
PubChem CID3856098
Molecular FormulaC26H35N3O4S
Molecular Weight485.65 g/mol
Exact Mass485.23
IUPAC NameN-(2-acetamidoethyl)-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-phenyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide
SMILESCC(=O)NCCNC(=O)CC1c2nc(-c3ccccc3)sc2CC2C(C)(CO)C(O)CCC12C
InChIInChI=1S/C26H35N3O4S/c1-16(31)27-11-12-28-22(33)13-18-23-19(34-24(29-23)17-7-5-4-6-8-17)14-20-25(18,2)10-9-21(32)26(20,3)15-30/h4-8,18,20-21,30,32H,9-15H2,1-3H3,(H,27,31)(H,28,33)
InChIKeyHJWDWUVWJPBFKA-UHFFFAOYSA-N
XLogP2.87
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(2-acetamidoethyl)-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-phenyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide with MolForge

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Related Compounds

2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-phenyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(2-methoxyethyl)acetamide
CID 11883169
2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-phenyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 3575207
N-[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclobutanecarboxamide
CID 4585157
2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-thiophen-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(2-methoxyethyl)acetamide
CID 11883179
N-[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]hexanamide
CID 3730452
2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(methylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(2-methoxyethyl)acetamide
CID 11883137
N-[(4S,4aR,7R,8R,8aS)-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]furan-2-carboxamide
CID 11883078
2-[(4S,4aR,7R,8R,8aS)-2-(benzylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-cyclohexylacetamide
CID 41184605
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-[(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-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(prop-2-ynylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]furan-2-carboxamide
CID 11883083
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

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-phenyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide?
The IUPAC name of N-(2-acetamidoethyl)-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-phenyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide (CID 3856098) is N-(2-acetamidoethyl)-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-phenyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide.
What is the SMILES notation for N-(2-acetamidoethyl)-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-phenyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide?
The canonical SMILES for N-(2-acetamidoethyl)-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-phenyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide is CC(=O)NCCNC(=O)CC1c2nc(-c3ccccc3)sc2CC2C(C)(CO)C(O)CCC12C.
What is the InChIKey of N-(2-acetamidoethyl)-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-phenyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide?
The InChIKey is HJWDWUVWJPBFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4S/c1-16(31)27-11-12-28-22(33)13-18-23-19(34-24(29-23)17-7-5-4-6-8-17)14-20-25(18,2)10-9-21(32)26(20,3)15-30/h4-8,18,20-21,30,32H,9-15H2,1-3H3,(H,27,31)(H,28,33).
What are the key properties of N-(2-acetamidoethyl)-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-phenyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide?
N-(2-acetamidoethyl)-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-phenyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide has a molecular weight of 485.65 g/mol, XLogP of 2.87, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-phenyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide is sourced from PubChem (CID 3856098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).