4-[[2-(4-butylanilino)-1,3-benzothiazol-5-yl]oxy]-N-methylpyridine-2-carboxamide

C24H24N4O2S — CID 21037247

IUPAC4-[[2-(4-butylanilino)-1,3-benzothiazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCCCCc1ccc(Nc2nc3cc(Oc4ccnc(C(=O)NC)c4)ccc3s2)cc1
InChIInChI=1S/C24H24N4O2S/c1-3-4-5-16-6-8-17(9-7-16)27-24-28-20-14-18(10-11-22(20)31-24)30-19-12-13-26-21(15-19)23(29)25-2/h6-15H,3-5H2,1-2H3,(H,25,29)(H,27,28)
InChIKeyCQOHDVMSNLIHFC-UHFFFAOYSA-N
MW432.55 g/mol
LogP5.93
Rot. Bonds8

About 4-[[2-(4-butylanilino)-1,3-benzothiazol-5-yl]oxy]-N-methylpyridine-2-carboxamide

4-[[2-(4-butylanilino)-1,3-benzothiazol-5-yl]oxy]-N-methylpyridine-2-carboxamide (PubChem CID 21037247) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is 4-[[2-(4-butylanilino)-1,3-benzothiazol-5-yl]oxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[2-(4-butylanilino)-1,3-benzothiazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
PubChem CID21037247
Molecular FormulaC24H24N4O2S
Molecular Weight432.55 g/mol
Exact Mass432.16
IUPAC Name4-[[2-(4-butylanilino)-1,3-benzothiazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCCCCc1ccc(Nc2nc3cc(Oc4ccnc(C(=O)NC)c4)ccc3s2)cc1
InChIInChI=1S/C24H24N4O2S/c1-3-4-5-16-6-8-17(9-7-16)27-24-28-20-14-18(10-11-22(20)31-24)30-19-12-13-26-21(15-19)23(29)25-2/h6-15H,3-5H2,1-2H3,(H,25,29)(H,27,28)
InChIKeyCQOHDVMSNLIHFC-UHFFFAOYSA-N
XLogP5.93
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-butylanilino)-1,3-benzothiazol-5-yl]oxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[[2-(4-butylanilino)-1,3-benzothiazol-5-yl]oxy]-N-methylpyridine-2-carboxamide (CID 21037247) is 4-[[2-(4-butylanilino)-1,3-benzothiazol-5-yl]oxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[2-(4-butylanilino)-1,3-benzothiazol-5-yl]oxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[[2-(4-butylanilino)-1,3-benzothiazol-5-yl]oxy]-N-methylpyridine-2-carboxamide is CCCCc1ccc(Nc2nc3cc(Oc4ccnc(C(=O)NC)c4)ccc3s2)cc1.
What is the InChIKey of 4-[[2-(4-butylanilino)-1,3-benzothiazol-5-yl]oxy]-N-methylpyridine-2-carboxamide?
The InChIKey is CQOHDVMSNLIHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S/c1-3-4-5-16-6-8-17(9-7-16)27-24-28-20-14-18(10-11-22(20)31-24)30-19-12-13-26-21(15-19)23(29)25-2/h6-15H,3-5H2,1-2H3,(H,25,29)(H,27,28).
What are the key properties of 4-[[2-(4-butylanilino)-1,3-benzothiazol-5-yl]oxy]-N-methylpyridine-2-carboxamide?
4-[[2-(4-butylanilino)-1,3-benzothiazol-5-yl]oxy]-N-methylpyridine-2-carboxamide has a molecular weight of 432.55 g/mol, XLogP of 5.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-butylanilino)-1,3-benzothiazol-5-yl]oxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 21037247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).