(3R,3aS,7aR)-N,N-diethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine

C15H25N3OS — CID 97379063

IUPAC(3R,3aS,7aR)-N,N-diethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
SMILESCCN(CC)[C@@H]1CN(Cc2nccs2)[C@@H]2CCCO[C@H]12
InChIInChI=1S/C15H25N3OS/c1-3-17(4-2)13-10-18(11-14-16-7-9-20-14)12-6-5-8-19-15(12)13/h7,9,12-13,15H,3-6,8,10-11H2,1-2H3/t12-,13-,15+/m1/s1
InChIKeyATRNIHVQBTWSIL-NFAWXSAZSA-N
MW295.45 g/mol
LogP2.22
Rot. Bonds5

About (3R,3aS,7aR)-N,N-diethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine

(3R,3aS,7aR)-N,N-diethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine (PubChem CID 97379063) has the molecular formula C15H25N3OS and a molecular weight of 295.45 g/mol. Its IUPAC name is (3R,3aS,7aR)-N,N-diethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine.

Molecular Properties

Compound Name(3R,3aS,7aR)-N,N-diethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
PubChem CID97379063
Molecular FormulaC15H25N3OS
Molecular Weight295.45 g/mol
Exact Mass295.17
IUPAC Name(3R,3aS,7aR)-N,N-diethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
SMILESCCN(CC)[C@@H]1CN(Cc2nccs2)[C@@H]2CCCO[C@H]12
InChIInChI=1S/C15H25N3OS/c1-3-17(4-2)13-10-18(11-14-16-7-9-20-14)12-6-5-8-19-15(12)13/h7,9,12-13,15H,3-6,8,10-11H2,1-2H3/t12-,13-,15+/m1/s1
InChIKeyATRNIHVQBTWSIL-NFAWXSAZSA-N
XLogP2.22
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R,3aS,7aR)-N,N-diethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aR)-N,N-diethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine?
The IUPAC name of (3R,3aS,7aR)-N,N-diethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine (CID 97379063) is (3R,3aS,7aR)-N,N-diethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine.
What is the SMILES notation for (3R,3aS,7aR)-N,N-diethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine?
The canonical SMILES for (3R,3aS,7aR)-N,N-diethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine is CCN(CC)[C@@H]1CN(Cc2nccs2)[C@@H]2CCCO[C@H]12.
What is the InChIKey of (3R,3aS,7aR)-N,N-diethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine?
The InChIKey is ATRNIHVQBTWSIL-NFAWXSAZSA-N. The full InChI is InChI=1S/C15H25N3OS/c1-3-17(4-2)13-10-18(11-14-16-7-9-20-14)12-6-5-8-19-15(12)13/h7,9,12-13,15H,3-6,8,10-11H2,1-2H3/t12-,13-,15+/m1/s1.
What are the key properties of (3R,3aS,7aR)-N,N-diethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine?
(3R,3aS,7aR)-N,N-diethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine has a molecular weight of 295.45 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aR)-N,N-diethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine is sourced from PubChem (CID 97379063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).