N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]-2-phenylacetamide

C21H19N3O2S — CID 84557251

IUPACN-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1nc(C(=O)N2CCc3ccccc3C2)cs1
InChIInChI=1S/C21H19N3O2S/c25-19(12-15-6-2-1-3-7-15)23-21-22-18(14-27-21)20(26)24-11-10-16-8-4-5-9-17(16)13-24/h1-9,14H,10-13H2,(H,22,23,25)
InChIKeyGVQFMMNLMUYQCQ-UHFFFAOYSA-N
MW377.47 g/mol
LogP3.52
Rot. Bonds4

About N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]-2-phenylacetamide

N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]-2-phenylacetamide (PubChem CID 84557251) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]-2-phenylacetamide
PubChem CID84557251
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1nc(C(=O)N2CCc3ccccc3C2)cs1
InChIInChI=1S/C21H19N3O2S/c25-19(12-15-6-2-1-3-7-15)23-21-22-18(14-27-21)20(26)24-11-10-16-8-4-5-9-17(16)13-24/h1-9,14H,10-13H2,(H,22,23,25)
InChIKeyGVQFMMNLMUYQCQ-UHFFFAOYSA-N
XLogP3.52
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]-2-phenylacetamide?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]-2-phenylacetamide (CID 84557251) is N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]-2-phenylacetamide.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]-2-phenylacetamide?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1nc(C(=O)N2CCc3ccccc3C2)cs1.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]-2-phenylacetamide?
The InChIKey is GVQFMMNLMUYQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c25-19(12-15-6-2-1-3-7-15)23-21-22-18(14-27-21)20(26)24-11-10-16-8-4-5-9-17(16)13-24/h1-9,14H,10-13H2,(H,22,23,25).
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]-2-phenylacetamide?
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]-2-phenylacetamide has a molecular weight of 377.47 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]-2-phenylacetamide is sourced from PubChem (CID 84557251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).