3-[(3aR,5R,7S,7aR)-2-(dimethylamino)-7-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]-N-methylpropanamide

C12H21N3O3S — CID 144656578

IUPAC3-[(3aR,5R,7S,7aR)-2-(dimethylamino)-7-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]-N-methylpropanamide
SMILESCNC(=O)CC[C@@H]1C[C@H](O)[C@H]2N=C(N(C)C)S[C@H]2O1
InChIInChI=1S/C12H21N3O3S/c1-13-9(17)5-4-7-6-8(16)10-11(18-7)19-12(14-10)15(2)3/h7-8,10-11,16H,4-6H2,1-3H3,(H,13,17)/t7-,8+,10-,11-/m1/s1
InChIKeySPMQWEOOKVMHTO-JZSSXWJLSA-N
MW287.38 g/mol
LogP0.02
Rot. Bonds3

About 3-[(3aR,5R,7S,7aR)-2-(dimethylamino)-7-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]-N-methylpropanamide

3-[(3aR,5R,7S,7aR)-2-(dimethylamino)-7-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]-N-methylpropanamide (PubChem CID 144656578) has the molecular formula C12H21N3O3S and a molecular weight of 287.38 g/mol. Its IUPAC name is 3-[(3aR,5R,7S,7aR)-2-(dimethylamino)-7-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[(3aR,5R,7S,7aR)-2-(dimethylamino)-7-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]-N-methylpropanamide
PubChem CID144656578
Molecular FormulaC12H21N3O3S
Molecular Weight287.38 g/mol
Exact Mass287.13
IUPAC Name3-[(3aR,5R,7S,7aR)-2-(dimethylamino)-7-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]-N-methylpropanamide
SMILESCNC(=O)CC[C@@H]1C[C@H](O)[C@H]2N=C(N(C)C)S[C@H]2O1
InChIInChI=1S/C12H21N3O3S/c1-13-9(17)5-4-7-6-8(16)10-11(18-7)19-12(14-10)15(2)3/h7-8,10-11,16H,4-6H2,1-3H3,(H,13,17)/t7-,8+,10-,11-/m1/s1
InChIKeySPMQWEOOKVMHTO-JZSSXWJLSA-N
XLogP0.02
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(3aR,5R,7S,7aR)-2-(dimethylamino)-7-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]-N-methylpropanamide 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 3-[(3aR,5R,7S,7aR)-2-(dimethylamino)-7-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]-N-methylpropanamide?
The IUPAC name of 3-[(3aR,5R,7S,7aR)-2-(dimethylamino)-7-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]-N-methylpropanamide (CID 144656578) is 3-[(3aR,5R,7S,7aR)-2-(dimethylamino)-7-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]-N-methylpropanamide.
What is the SMILES notation for 3-[(3aR,5R,7S,7aR)-2-(dimethylamino)-7-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]-N-methylpropanamide?
The canonical SMILES for 3-[(3aR,5R,7S,7aR)-2-(dimethylamino)-7-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]-N-methylpropanamide is CNC(=O)CC[C@@H]1C[C@H](O)[C@H]2N=C(N(C)C)S[C@H]2O1.
What is the InChIKey of 3-[(3aR,5R,7S,7aR)-2-(dimethylamino)-7-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]-N-methylpropanamide?
The InChIKey is SPMQWEOOKVMHTO-JZSSXWJLSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-13-9(17)5-4-7-6-8(16)10-11(18-7)19-12(14-10)15(2)3/h7-8,10-11,16H,4-6H2,1-3H3,(H,13,17)/t7-,8+,10-,11-/m1/s1.
What are the key properties of 3-[(3aR,5R,7S,7aR)-2-(dimethylamino)-7-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]-N-methylpropanamide?
3-[(3aR,5R,7S,7aR)-2-(dimethylamino)-7-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]-N-methylpropanamide has a molecular weight of 287.38 g/mol, XLogP of 0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,5R,7S,7aR)-2-(dimethylamino)-7-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]-N-methylpropanamide is sourced from PubChem (CID 144656578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).