2-(1,3-thiazol-2-yl)propan-2-yl 6-phenoxy-1-(propylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C26H29N3O4S — CID 142096410

IUPAC2-(1,3-thiazol-2-yl)propan-2-yl 6-phenoxy-1-(propylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCCNC(=O)C1c2ccc(Oc3ccccc3)cc2CCN1C(=O)OC(C)(C)c1nccs1
InChIInChI=1S/C26H29N3O4S/c1-4-13-27-23(30)22-21-11-10-20(32-19-8-6-5-7-9-19)17-18(21)12-15-29(22)25(31)33-26(2,3)24-28-14-16-34-24/h5-11,14,16-17,22H,4,12-13,15H2,1-3H3,(H,27,30)
InChIKeyPFQKRMSSVGSKLX-UHFFFAOYSA-N
MW479.60 g/mol
LogP5.43
Rot. Bonds7

About 2-(1,3-thiazol-2-yl)propan-2-yl 6-phenoxy-1-(propylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

2-(1,3-thiazol-2-yl)propan-2-yl 6-phenoxy-1-(propylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 142096410) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is 2-(1,3-thiazol-2-yl)propan-2-yl 6-phenoxy-1-(propylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name2-(1,3-thiazol-2-yl)propan-2-yl 6-phenoxy-1-(propylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID142096410
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Name2-(1,3-thiazol-2-yl)propan-2-yl 6-phenoxy-1-(propylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCCNC(=O)C1c2ccc(Oc3ccccc3)cc2CCN1C(=O)OC(C)(C)c1nccs1
InChIInChI=1S/C26H29N3O4S/c1-4-13-27-23(30)22-21-11-10-20(32-19-8-6-5-7-9-19)17-18(21)12-15-29(22)25(31)33-26(2,3)24-28-14-16-34-24/h5-11,14,16-17,22H,4,12-13,15H2,1-3H3,(H,27,30)
InChIKeyPFQKRMSSVGSKLX-UHFFFAOYSA-N
XLogP5.43
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.60
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-thiazol-2-yl)propan-2-yl 6-phenoxy-1-(propylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of 2-(1,3-thiazol-2-yl)propan-2-yl 6-phenoxy-1-(propylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 142096410) is 2-(1,3-thiazol-2-yl)propan-2-yl 6-phenoxy-1-(propylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for 2-(1,3-thiazol-2-yl)propan-2-yl 6-phenoxy-1-(propylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for 2-(1,3-thiazol-2-yl)propan-2-yl 6-phenoxy-1-(propylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCCNC(=O)C1c2ccc(Oc3ccccc3)cc2CCN1C(=O)OC(C)(C)c1nccs1.
What is the InChIKey of 2-(1,3-thiazol-2-yl)propan-2-yl 6-phenoxy-1-(propylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is PFQKRMSSVGSKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-4-13-27-23(30)22-21-11-10-20(32-19-8-6-5-7-9-19)17-18(21)12-15-29(22)25(31)33-26(2,3)24-28-14-16-34-24/h5-11,14,16-17,22H,4,12-13,15H2,1-3H3,(H,27,30).
What are the key properties of 2-(1,3-thiazol-2-yl)propan-2-yl 6-phenoxy-1-(propylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
2-(1,3-thiazol-2-yl)propan-2-yl 6-phenoxy-1-(propylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 479.60 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-thiazol-2-yl)propan-2-yl 6-phenoxy-1-(propylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 142096410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).