2-phenyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide

C28H23N3O2S — CID 2308374

IUPAC2-phenyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide
SMILESCCCOc1ccc(-c2csc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)n2)cc1
InChIInChI=1S/C28H23N3O2S/c1-2-16-33-21-14-12-20(13-15-21)26-18-34-28(30-26)31-27(32)23-17-25(19-8-4-3-5-9-19)29-24-11-7-6-10-22(23)24/h3-15,17-18H,2,16H2,1H3,(H,30,31,32)
InChIKeyNSAKFWWWIAHLOC-UHFFFAOYSA-N
MW465.58 g/mol
LogP7.07
Rot. Bonds7

About 2-phenyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide

2-phenyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide (PubChem CID 2308374) has the molecular formula C28H23N3O2S and a molecular weight of 465.58 g/mol. Its IUPAC name is 2-phenyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-phenyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide
PubChem CID2308374
Molecular FormulaC28H23N3O2S
Molecular Weight465.58 g/mol
Exact Mass465.15
IUPAC Name2-phenyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide
SMILESCCCOc1ccc(-c2csc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)n2)cc1
InChIInChI=1S/C28H23N3O2S/c1-2-16-33-21-14-12-20(13-15-21)26-18-34-28(30-26)31-27(32)23-17-25(19-8-4-3-5-9-19)29-24-11-7-6-10-22(23)24/h3-15,17-18H,2,16H2,1H3,(H,30,31,32)
InChIKeyNSAKFWWWIAHLOC-UHFFFAOYSA-N
XLogP7.07
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.58
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide?
The IUPAC name of 2-phenyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide (CID 2308374) is 2-phenyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide.
What is the SMILES notation for 2-phenyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide?
The canonical SMILES for 2-phenyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide is CCCOc1ccc(-c2csc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)n2)cc1.
What is the InChIKey of 2-phenyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide?
The InChIKey is NSAKFWWWIAHLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O2S/c1-2-16-33-21-14-12-20(13-15-21)26-18-34-28(30-26)31-27(32)23-17-25(19-8-4-3-5-9-19)29-24-11-7-6-10-22(23)24/h3-15,17-18H,2,16H2,1H3,(H,30,31,32).
What are the key properties of 2-phenyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide?
2-phenyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide has a molecular weight of 465.58 g/mol, XLogP of 7.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 2308374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).