[(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone

C17H26N4O2S — CID 97380208

IUPAC[(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)[C@H]2CC[C@@H]3[C@@H](CCN3Cc3nccs3)O2)CC1
InChIInChI=1S/C17H26N4O2S/c1-19-7-9-20(10-8-19)17(22)15-3-2-13-14(23-15)4-6-21(13)12-16-18-5-11-24-16/h5,11,13-15H,2-4,6-10,12H2,1H3/t13-,14-,15-/m1/s1
InChIKeyGEBRPUMBGXRUDQ-RBSFLKMASA-N
MW350.49 g/mol
LogP1.04
Rot. Bonds3

About [(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone

[(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 97380208) has the molecular formula C17H26N4O2S and a molecular weight of 350.49 g/mol. Its IUPAC name is [(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID97380208
Molecular FormulaC17H26N4O2S
Molecular Weight350.49 g/mol
Exact Mass350.18
IUPAC Name[(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)[C@H]2CC[C@@H]3[C@@H](CCN3Cc3nccs3)O2)CC1
InChIInChI=1S/C17H26N4O2S/c1-19-7-9-20(10-8-19)17(22)15-3-2-13-14(23-15)4-6-21(13)12-16-18-5-11-24-16/h5,11,13-15H,2-4,6-10,12H2,1H3/t13-,14-,15-/m1/s1
InChIKeyGEBRPUMBGXRUDQ-RBSFLKMASA-N
XLogP1.04
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone (CID 97380208) is [(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)[C@H]2CC[C@@H]3[C@@H](CCN3Cc3nccs3)O2)CC1.
What is the InChIKey of [(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is GEBRPUMBGXRUDQ-RBSFLKMASA-N. The full InChI is InChI=1S/C17H26N4O2S/c1-19-7-9-20(10-8-19)17(22)15-3-2-13-14(23-15)4-6-21(13)12-16-18-5-11-24-16/h5,11,13-15H,2-4,6-10,12H2,1H3/t13-,14-,15-/m1/s1.
What are the key properties of [(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone?
[(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 350.49 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 97380208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).