[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-propyl-1,3-thiazol-4-yl)methanone

C15H20N2OS — CID 56868352

IUPAC[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
SMILESCCCc1nc(C(=O)N2C[C@H]3CC=CC[C@H]3C2)cs1
InChIInChI=1S/C15H20N2OS/c1-2-5-14-16-13(10-19-14)15(18)17-8-11-6-3-4-7-12(11)9-17/h3-4,10-12H,2,5-9H2,1H3/t11-,12+
InChIKeyJLNFBLPZQZXPSZ-TXEJJXNPSA-N
MW276.40 g/mol
LogP3.13
Rot. Bonds3

About [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-propyl-1,3-thiazol-4-yl)methanone

[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-propyl-1,3-thiazol-4-yl)methanone (PubChem CID 56868352) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-propyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
PubChem CID56868352
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
SMILESCCCc1nc(C(=O)N2C[C@H]3CC=CC[C@H]3C2)cs1
InChIInChI=1S/C15H20N2OS/c1-2-5-14-16-13(10-19-14)15(18)17-8-11-6-3-4-7-12(11)9-17/h3-4,10-12H,2,5-9H2,1H3/t11-,12+
InChIKeyJLNFBLPZQZXPSZ-TXEJJXNPSA-N
XLogP3.13
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-propyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-propyl-1,3-thiazol-4-yl)methanone (CID 56868352) is [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-propyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-propyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-propyl-1,3-thiazol-4-yl)methanone is CCCc1nc(C(=O)N2C[C@H]3CC=CC[C@H]3C2)cs1.
What is the InChIKey of [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-propyl-1,3-thiazol-4-yl)methanone?
The InChIKey is JLNFBLPZQZXPSZ-TXEJJXNPSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-2-5-14-16-13(10-19-14)15(18)17-8-11-6-3-4-7-12(11)9-17/h3-4,10-12H,2,5-9H2,1H3/t11-,12+.
What are the key properties of [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-propyl-1,3-thiazol-4-yl)methanone?
[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-propyl-1,3-thiazol-4-yl)methanone has a molecular weight of 276.40 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-propyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 56868352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).