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

C24H24N4O2S — CID 53249125

IUPAC4-[[2-(3-tert-butylanilino)-1,3-benzothiazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3sc(Nc4cccc(C(C)(C)C)c4)nc3c2)ccn1
InChIInChI=1S/C24H24N4O2S/c1-24(2,3)15-6-5-7-16(12-15)27-23-28-19-13-17(8-9-21(19)31-23)30-18-10-11-26-20(14-18)22(29)25-4/h5-14H,1-4H3,(H,25,29)(H,27,28)
InChIKeyDEMQDHKKFPZYCI-UHFFFAOYSA-N
MW432.55 g/mol
LogP5.88
Rot. Bonds5

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

4-[[2-(3-tert-butylanilino)-1,3-benzothiazol-5-yl]oxy]-N-methylpyridine-2-carboxamide (PubChem CID 53249125) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is 4-[[2-(3-tert-butylanilino)-1,3-benzothiazol-5-yl]oxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[2-(3-tert-butylanilino)-1,3-benzothiazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
PubChem CID53249125
Molecular FormulaC24H24N4O2S
Molecular Weight432.55 g/mol
Exact Mass432.16
IUPAC Name4-[[2-(3-tert-butylanilino)-1,3-benzothiazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3sc(Nc4cccc(C(C)(C)C)c4)nc3c2)ccn1
InChIInChI=1S/C24H24N4O2S/c1-24(2,3)15-6-5-7-16(12-15)27-23-28-19-13-17(8-9-21(19)31-23)30-18-10-11-26-20(14-18)22(29)25-4/h5-14H,1-4H3,(H,25,29)(H,27,28)
InChIKeyDEMQDHKKFPZYCI-UHFFFAOYSA-N
XLogP5.88
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-tert-butylanilino)-1,3-benzothiazol-5-yl]oxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[[2-(3-tert-butylanilino)-1,3-benzothiazol-5-yl]oxy]-N-methylpyridine-2-carboxamide (CID 53249125) is 4-[[2-(3-tert-butylanilino)-1,3-benzothiazol-5-yl]oxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[2-(3-tert-butylanilino)-1,3-benzothiazol-5-yl]oxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[[2-(3-tert-butylanilino)-1,3-benzothiazol-5-yl]oxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc3sc(Nc4cccc(C(C)(C)C)c4)nc3c2)ccn1.
What is the InChIKey of 4-[[2-(3-tert-butylanilino)-1,3-benzothiazol-5-yl]oxy]-N-methylpyridine-2-carboxamide?
The InChIKey is DEMQDHKKFPZYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S/c1-24(2,3)15-6-5-7-16(12-15)27-23-28-19-13-17(8-9-21(19)31-23)30-18-10-11-26-20(14-18)22(29)25-4/h5-14H,1-4H3,(H,25,29)(H,27,28).
What are the key properties of 4-[[2-(3-tert-butylanilino)-1,3-benzothiazol-5-yl]oxy]-N-methylpyridine-2-carboxamide?
4-[[2-(3-tert-butylanilino)-1,3-benzothiazol-5-yl]oxy]-N-methylpyridine-2-carboxamide has a molecular weight of 432.55 g/mol, XLogP of 5.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-tert-butylanilino)-1,3-benzothiazol-5-yl]oxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 53249125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).