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

C16H25N3O3S — CID 97388288

IUPAC2-[[(3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide
SMILESCc1ncsc1CN1C[C@@H](OCC(=O)N(C)C)[C@H]2OCCC[C@H]21
InChIInChI=1S/C16H25N3O3S/c1-11-14(23-10-17-11)8-19-7-13(22-9-15(20)18(2)3)16-12(19)5-4-6-21-16/h10,12-13,16H,4-9H2,1-3H3/t12-,13-,16+/m1/s1
InChIKeyOYXKDMICBACKTM-IOASZLSFSA-N
MW339.46 g/mol
LogP1.29
Rot. Bonds5

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

2-[[(3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide (PubChem CID 97388288) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is 2-[[(3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide
PubChem CID97388288
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Name2-[[(3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide
SMILESCc1ncsc1CN1C[C@@H](OCC(=O)N(C)C)[C@H]2OCCC[C@H]21
InChIInChI=1S/C16H25N3O3S/c1-11-14(23-10-17-11)8-19-7-13(22-9-15(20)18(2)3)16-12(19)5-4-6-21-16/h10,12-13,16H,4-9H2,1-3H3/t12-,13-,16+/m1/s1
InChIKeyOYXKDMICBACKTM-IOASZLSFSA-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-[[(3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide with MolForge

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Launch Full Analysis

Related Compounds

(3S,3aS,7aR)-3-(2-methylpropoxy)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97364823
(3R,3aS,7aR)-3-ethoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97366136
(3R,3aS,7aR)-3-(cyclopropylmethoxy)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97366181
(3R,3aS,7aR)-3-methoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 98811358
(3R,3aS,7aR)-3-methoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127022837
(3S,3aS,7aR)-3-(2-methylpropoxy)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 127022391
(3R,3aS,7aR)-3-ethoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127022665
2-[[(3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127022754
(3S,3aS,7aR)-3-(cyclopropylmethoxy)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155828382
(3R,3aS,7aR)-3-methoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 171694838
(3R,3aS,7aR)-3-ethoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 171697056
2-[[(4aS,7R,7aR)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide
CID 97365398

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide (CID 97388288) is 2-[[(3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide is Cc1ncsc1CN1C[C@@H](OCC(=O)N(C)C)[C@H]2OCCC[C@H]21.
What is the InChIKey of 2-[[(3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide?
The InChIKey is OYXKDMICBACKTM-IOASZLSFSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-11-14(23-10-17-11)8-19-7-13(22-9-15(20)18(2)3)16-12(19)5-4-6-21-16/h10,12-13,16H,4-9H2,1-3H3/t12-,13-,16+/m1/s1.
What are the key properties of 2-[[(3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide?
2-[[(3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-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-[[(3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide is sourced from PubChem (CID 97388288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).