2-[[(4aS,7R,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide

C16H25N3O3S — CID 97380540

IUPAC2-[[(4aS,7R,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide
SMILESCc1nc(CN2CCO[C@H]3[C@H](OCC(=O)N(C)C)CC[C@@H]32)cs1
InChIInChI=1S/C16H25N3O3S/c1-11-17-12(10-23-11)8-19-6-7-21-16-13(19)4-5-14(16)22-9-15(20)18(2)3/h10,13-14,16H,4-9H2,1-3H3/t13-,14+,16+/m0/s1
InChIKeyVHMDKKYVTFMZGE-SQWLQELKSA-N
MW339.46 g/mol
LogP1.29
Rot. Bonds5

About 2-[[(4aS,7R,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide

2-[[(4aS,7R,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide (PubChem CID 97380540) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is 2-[[(4aS,7R,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(4aS,7R,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide
PubChem CID97380540
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Name2-[[(4aS,7R,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide
SMILESCc1nc(CN2CCO[C@H]3[C@H](OCC(=O)N(C)C)CC[C@@H]32)cs1
InChIInChI=1S/C16H25N3O3S/c1-11-17-12(10-23-11)8-19-6-7-21-16-13(19)4-5-14(16)22-9-15(20)18(2)3/h10,13-14,16H,4-9H2,1-3H3/t13-,14+,16+/m0/s1
InChIKeyVHMDKKYVTFMZGE-SQWLQELKSA-N
XLogP1.29
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[(4aS,7R,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4aS,7R,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(4aS,7R,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide (CID 97380540) is 2-[[(4aS,7R,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(4aS,7R,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(4aS,7R,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide is Cc1nc(CN2CCO[C@H]3[C@H](OCC(=O)N(C)C)CC[C@@H]32)cs1.
What is the InChIKey of 2-[[(4aS,7R,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide?
The InChIKey is VHMDKKYVTFMZGE-SQWLQELKSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-11-17-12(10-23-11)8-19-6-7-21-16-13(19)4-5-14(16)22-9-15(20)18(2)3/h10,13-14,16H,4-9H2,1-3H3/t13-,14+,16+/m0/s1.
What are the key properties of 2-[[(4aS,7R,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide?
2-[[(4aS,7R,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide has a molecular weight of 339.46 g/mol, XLogP of 1.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4aS,7R,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide is sourced from PubChem (CID 97380540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).