N-[(4R,4aR,7R,8R,8aR)-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]-3,3-dimethylbutanamide

C26H43N3O4S — CID 162813103

IUPACN-[(4R,4aR,7R,8R,8aR)-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]-3,3-dimethylbutanamide
SMILESCCN(CC)C(=O)C[C@H]1c2nc(NC(=O)CC(C)(C)C)sc2C[C@H]2[C@](C)(CO)[C@H](O)CC[C@]21C
InChIInChI=1S/C26H43N3O4S/c1-8-29(9-2)21(33)12-16-22-17(34-23(28-22)27-20(32)14-24(3,4)5)13-18-25(16,6)11-10-19(31)26(18,7)15-30/h16,18-19,30-31H,8-15H2,1-7H3,(H,27,28,32)/t16-,18+,19+,25-,26-/m0/s1
InChIKeyLCLNJSHWCYQRLT-NLSCPHEOSA-N
MW493.71 g/mol
LogP4.19
Rot. Bonds7

About N-[(4R,4aR,7R,8R,8aR)-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]-3,3-dimethylbutanamide

N-[(4R,4aR,7R,8R,8aR)-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]-3,3-dimethylbutanamide (PubChem CID 162813103) has the molecular formula C26H43N3O4S and a molecular weight of 493.71 g/mol. Its IUPAC name is N-[(4R,4aR,7R,8R,8aR)-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]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[(4R,4aR,7R,8R,8aR)-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]-3,3-dimethylbutanamide
PubChem CID162813103
Molecular FormulaC26H43N3O4S
Molecular Weight493.71 g/mol
Exact Mass493.30
IUPAC NameN-[(4R,4aR,7R,8R,8aR)-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]-3,3-dimethylbutanamide
SMILESCCN(CC)C(=O)C[C@H]1c2nc(NC(=O)CC(C)(C)C)sc2C[C@H]2[C@](C)(CO)[C@H](O)CC[C@]21C
InChIInChI=1S/C26H43N3O4S/c1-8-29(9-2)21(33)12-16-22-17(34-23(28-22)27-20(32)14-24(3,4)5)13-18-25(16,6)11-10-19(31)26(18,7)15-30/h16,18-19,30-31H,8-15H2,1-7H3,(H,27,28,32)/t16-,18+,19+,25-,26-/m0/s1
InChIKeyLCLNJSHWCYQRLT-NLSCPHEOSA-N
XLogP4.19
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.71
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(4R,4aR,7R,8R,8aR)-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]-3,3-dimethylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aR,7R,8R,8aR)-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]-3,3-dimethylbutanamide?
The IUPAC name of N-[(4R,4aR,7R,8R,8aR)-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]-3,3-dimethylbutanamide (CID 162813103) is N-[(4R,4aR,7R,8R,8aR)-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]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[(4R,4aR,7R,8R,8aR)-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]-3,3-dimethylbutanamide?
The canonical SMILES for N-[(4R,4aR,7R,8R,8aR)-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]-3,3-dimethylbutanamide is CCN(CC)C(=O)C[C@H]1c2nc(NC(=O)CC(C)(C)C)sc2C[C@H]2[C@](C)(CO)[C@H](O)CC[C@]21C.
What is the InChIKey of N-[(4R,4aR,7R,8R,8aR)-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]-3,3-dimethylbutanamide?
The InChIKey is LCLNJSHWCYQRLT-NLSCPHEOSA-N. The full InChI is InChI=1S/C26H43N3O4S/c1-8-29(9-2)21(33)12-16-22-17(34-23(28-22)27-20(32)14-24(3,4)5)13-18-25(16,6)11-10-19(31)26(18,7)15-30/h16,18-19,30-31H,8-15H2,1-7H3,(H,27,28,32)/t16-,18+,19+,25-,26-/m0/s1.
What are the key properties of N-[(4R,4aR,7R,8R,8aR)-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]-3,3-dimethylbutanamide?
N-[(4R,4aR,7R,8R,8aR)-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]-3,3-dimethylbutanamide has a molecular weight of 493.71 g/mol, XLogP of 4.19, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,4aR,7R,8R,8aR)-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]-3,3-dimethylbutanamide is sourced from PubChem (CID 162813103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).