N-[[8-hydroxy-6a,10b-dimethyl-7-(2-oxo-2-thiomorpholin-4-ylethyl)-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide

C26H39N3O6S — CID 3685135

IUPACN-[[8-hydroxy-6a,10b-dimethyl-7-(2-oxo-2-thiomorpholin-4-ylethyl)-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)NCC2OCC3(C)C(CCC4(C)C(CC(=O)N5CCSCC5)C(O)CCC34)O2)no1
InChIInChI=1S/C26H39N3O6S/c1-16-12-18(28-35-16)24(32)27-14-23-33-15-26(3)20-5-4-19(30)17(25(20,2)7-6-21(26)34-23)13-22(31)29-8-10-36-11-9-29/h12,17,19-21,23,30H,4-11,13-15H2,1-3H3,(H,27,32)
InChIKeyRCNOVDOQYAWEML-UHFFFAOYSA-N
MW521.68 g/mol
LogP2.61
Rot. Bonds5

About N-[[8-hydroxy-6a,10b-dimethyl-7-(2-oxo-2-thiomorpholin-4-ylethyl)-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide

N-[[8-hydroxy-6a,10b-dimethyl-7-(2-oxo-2-thiomorpholin-4-ylethyl)-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 3685135) has the molecular formula C26H39N3O6S and a molecular weight of 521.68 g/mol. Its IUPAC name is N-[[8-hydroxy-6a,10b-dimethyl-7-(2-oxo-2-thiomorpholin-4-ylethyl)-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[[8-hydroxy-6a,10b-dimethyl-7-(2-oxo-2-thiomorpholin-4-ylethyl)-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID3685135
Molecular FormulaC26H39N3O6S
Molecular Weight521.68 g/mol
Exact Mass521.26
IUPAC NameN-[[8-hydroxy-6a,10b-dimethyl-7-(2-oxo-2-thiomorpholin-4-ylethyl)-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)NCC2OCC3(C)C(CCC4(C)C(CC(=O)N5CCSCC5)C(O)CCC34)O2)no1
InChIInChI=1S/C26H39N3O6S/c1-16-12-18(28-35-16)24(32)27-14-23-33-15-26(3)20-5-4-19(30)17(25(20,2)7-6-21(26)34-23)13-22(31)29-8-10-36-11-9-29/h12,17,19-21,23,30H,4-11,13-15H2,1-3H3,(H,27,32)
InChIKeyRCNOVDOQYAWEML-UHFFFAOYSA-N
XLogP2.61
TPSA114.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.68
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[8-hydroxy-6a,10b-dimethyl-7-(2-oxo-2-thiomorpholin-4-ylethyl)-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide 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-[[8-hydroxy-6a,10b-dimethyl-7-(2-oxo-2-thiomorpholin-4-ylethyl)-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[[8-hydroxy-6a,10b-dimethyl-7-(2-oxo-2-thiomorpholin-4-ylethyl)-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide (CID 3685135) is N-[[8-hydroxy-6a,10b-dimethyl-7-(2-oxo-2-thiomorpholin-4-ylethyl)-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[[8-hydroxy-6a,10b-dimethyl-7-(2-oxo-2-thiomorpholin-4-ylethyl)-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[[8-hydroxy-6a,10b-dimethyl-7-(2-oxo-2-thiomorpholin-4-ylethyl)-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)NCC2OCC3(C)C(CCC4(C)C(CC(=O)N5CCSCC5)C(O)CCC34)O2)no1.
What is the InChIKey of N-[[8-hydroxy-6a,10b-dimethyl-7-(2-oxo-2-thiomorpholin-4-ylethyl)-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is RCNOVDOQYAWEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O6S/c1-16-12-18(28-35-16)24(32)27-14-23-33-15-26(3)20-5-4-19(30)17(25(20,2)7-6-21(26)34-23)13-22(31)29-8-10-36-11-9-29/h12,17,19-21,23,30H,4-11,13-15H2,1-3H3,(H,27,32).
What are the key properties of N-[[8-hydroxy-6a,10b-dimethyl-7-(2-oxo-2-thiomorpholin-4-ylethyl)-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[[8-hydroxy-6a,10b-dimethyl-7-(2-oxo-2-thiomorpholin-4-ylethyl)-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 521.68 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[8-hydroxy-6a,10b-dimethyl-7-(2-oxo-2-thiomorpholin-4-ylethyl)-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 3685135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).