N-[4-(6-fluoro-3-pyridinyl)phenyl]-2-[3-hydroxypropyl(methyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxamide

C21H19FN4O2S2 — CID 118618305

IUPACN-[4-(6-fluoro-3-pyridinyl)phenyl]-2-[3-hydroxypropyl(methyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxamide
SMILESCN(CCCO)c1nc2sc(C(=O)Nc3ccc(-c4ccc(F)nc4)cc3)cc2s1
InChIInChI=1S/C21H19FN4O2S2/c1-26(9-2-10-27)21-25-20-17(30-21)11-16(29-20)19(28)24-15-6-3-13(4-7-15)14-5-8-18(22)23-12-14/h3-8,11-12,27H,2,9-10H2,1H3,(H,24,28)
InChIKeyJJMJMUBKEXRSBS-UHFFFAOYSA-N
MW442.54 g/mol
LogP4.63
Rot. Bonds7

About N-[4-(6-fluoro-3-pyridinyl)phenyl]-2-[3-hydroxypropyl(methyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxamide

N-[4-(6-fluoro-3-pyridinyl)phenyl]-2-[3-hydroxypropyl(methyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxamide (PubChem CID 118618305) has the molecular formula C21H19FN4O2S2 and a molecular weight of 442.54 g/mol. Its IUPAC name is N-[4-(6-fluoro-3-pyridinyl)phenyl]-2-[3-hydroxypropyl(methyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(6-fluoro-3-pyridinyl)phenyl]-2-[3-hydroxypropyl(methyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxamide
PubChem CID118618305
Molecular FormulaC21H19FN4O2S2
Molecular Weight442.54 g/mol
Exact Mass442.09
IUPAC NameN-[4-(6-fluoro-3-pyridinyl)phenyl]-2-[3-hydroxypropyl(methyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxamide
SMILESCN(CCCO)c1nc2sc(C(=O)Nc3ccc(-c4ccc(F)nc4)cc3)cc2s1
InChIInChI=1S/C21H19FN4O2S2/c1-26(9-2-10-27)21-25-20-17(30-21)11-16(29-20)19(28)24-15-6-3-13(4-7-15)14-5-8-18(22)23-12-14/h3-8,11-12,27H,2,9-10H2,1H3,(H,24,28)
InChIKeyJJMJMUBKEXRSBS-UHFFFAOYSA-N
XLogP4.63
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6-fluoro-3-pyridinyl)phenyl]-2-[3-hydroxypropyl(methyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxamide?
The IUPAC name of N-[4-(6-fluoro-3-pyridinyl)phenyl]-2-[3-hydroxypropyl(methyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxamide (CID 118618305) is N-[4-(6-fluoro-3-pyridinyl)phenyl]-2-[3-hydroxypropyl(methyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxamide.
What is the SMILES notation for N-[4-(6-fluoro-3-pyridinyl)phenyl]-2-[3-hydroxypropyl(methyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxamide?
The canonical SMILES for N-[4-(6-fluoro-3-pyridinyl)phenyl]-2-[3-hydroxypropyl(methyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxamide is CN(CCCO)c1nc2sc(C(=O)Nc3ccc(-c4ccc(F)nc4)cc3)cc2s1.
What is the InChIKey of N-[4-(6-fluoro-3-pyridinyl)phenyl]-2-[3-hydroxypropyl(methyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxamide?
The InChIKey is JJMJMUBKEXRSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2S2/c1-26(9-2-10-27)21-25-20-17(30-21)11-16(29-20)19(28)24-15-6-3-13(4-7-15)14-5-8-18(22)23-12-14/h3-8,11-12,27H,2,9-10H2,1H3,(H,24,28).
What are the key properties of N-[4-(6-fluoro-3-pyridinyl)phenyl]-2-[3-hydroxypropyl(methyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxamide?
N-[4-(6-fluoro-3-pyridinyl)phenyl]-2-[3-hydroxypropyl(methyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxamide has a molecular weight of 442.54 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-fluoro-3-pyridinyl)phenyl]-2-[3-hydroxypropyl(methyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxamide is sourced from PubChem (CID 118618305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).