2-[4-(1,3-benzoxazol-2-yl)butyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide

C21H19FN4O2S — CID 161216984

IUPAC2-[4-(1,3-benzoxazol-2-yl)butyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ncccc1F)c1csc(CCCCc2nc3ccccc3o2)n1
InChIInChI=1S/C21H19FN4O2S/c22-14-6-5-11-23-16(14)12-24-21(27)17-13-29-20(26-17)10-4-3-9-19-25-15-7-1-2-8-18(15)28-19/h1-2,5-8,11,13H,3-4,9-10,12H2,(H,24,27)
InChIKeyUWZOOLHOTABFTQ-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.31
Rot. Bonds8

About 2-[4-(1,3-benzoxazol-2-yl)butyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide

2-[4-(1,3-benzoxazol-2-yl)butyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 161216984) has the molecular formula C21H19FN4O2S and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-[4-(1,3-benzoxazol-2-yl)butyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-(1,3-benzoxazol-2-yl)butyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID161216984
Molecular FormulaC21H19FN4O2S
Molecular Weight410.47 g/mol
Exact Mass410.12
IUPAC Name2-[4-(1,3-benzoxazol-2-yl)butyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ncccc1F)c1csc(CCCCc2nc3ccccc3o2)n1
InChIInChI=1S/C21H19FN4O2S/c22-14-6-5-11-23-16(14)12-24-21(27)17-13-29-20(26-17)10-4-3-9-19-25-15-7-1-2-8-18(15)28-19/h1-2,5-8,11,13H,3-4,9-10,12H2,(H,24,27)
InChIKeyUWZOOLHOTABFTQ-UHFFFAOYSA-N
XLogP4.31
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide
CID 44454916
N-[2-(4-pyridinyl)-1,3-benzoxazol-5-yl]-2-thiophenecarboxamide
CID 714050
N-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]methyl]pyridine-4-carboxamide
CID 71536111
2-(1,3-benzoxazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate
CID 127028138
2-(benzo[d]oxazol-2-ylthio)-N-(2-(furan-2-ylmethylthio)ethyl)acetamide
CID 2823392
2-[[1-(2-Fluorophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole
CID 90643681
2-[(1-Pyridin-3-yltriazol-4-yl)methylsulfanyl]-1,3-benzoxazole
CID 90643685
2-[[1-(4-Fluorophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole
CID 90643692
2-[Difluoro(2-pyridylsulfanyl)methyl]-1,3-benzoxazole
CID 391716
Benzoxazole, 2-[(2-pyridinylmethyl)thio]-
CID 3012530
2-(Pyridin-2-ylmethylsulfanyl)-1,3-benzoxazole;hydrochloride
CID 13058751
N-(3-{5-methyl-4-[({[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}amino)methyl]-1,3-oxazol-2-yl}phenyl)-2-pyridinecarboxamide
CID 42328230

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)butyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)butyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide (CID 161216984) is 2-[4-(1,3-benzoxazol-2-yl)butyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[4-(1,3-benzoxazol-2-yl)butyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[4-(1,3-benzoxazol-2-yl)butyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide is O=C(NCc1ncccc1F)c1csc(CCCCc2nc3ccccc3o2)n1.
What is the InChIKey of 2-[4-(1,3-benzoxazol-2-yl)butyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is UWZOOLHOTABFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2S/c22-14-6-5-11-23-16(14)12-24-21(27)17-13-29-20(26-17)10-4-3-9-19-25-15-7-1-2-8-18(15)28-19/h1-2,5-8,11,13H,3-4,9-10,12H2,(H,24,27).
What are the key properties of 2-[4-(1,3-benzoxazol-2-yl)butyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?
2-[4-(1,3-benzoxazol-2-yl)butyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 410.47 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzoxazol-2-yl)butyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 161216984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).