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

C23H22N4O2S — CID 54581731

IUPAC4-[[2-(3-tert-butylanilino)-1,3-benzothiazol-5-yl]oxy]pyridine-2-carboxamide
SMILESCC(C)(C)c1cccc(Nc2nc3cc(Oc4ccnc(C(N)=O)c4)ccc3s2)c1
InChIInChI=1S/C23H22N4O2S/c1-23(2,3)14-5-4-6-15(11-14)26-22-27-18-12-16(7-8-20(18)30-22)29-17-9-10-25-19(13-17)21(24)28/h4-13H,1-3H3,(H2,24,28)(H,26,27)
InChIKeyPFBMPRTYJZBTQO-UHFFFAOYSA-N
MW418.52 g/mol
LogP5.62
Rot. Bonds5

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

4-[[2-(3-tert-butylanilino)-1,3-benzothiazol-5-yl]oxy]pyridine-2-carboxamide (PubChem CID 54581731) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 4-[[2-(3-tert-butylanilino)-1,3-benzothiazol-5-yl]oxy]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[2-(3-tert-butylanilino)-1,3-benzothiazol-5-yl]oxy]pyridine-2-carboxamide
PubChem CID54581731
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name4-[[2-(3-tert-butylanilino)-1,3-benzothiazol-5-yl]oxy]pyridine-2-carboxamide
SMILESCC(C)(C)c1cccc(Nc2nc3cc(Oc4ccnc(C(N)=O)c4)ccc3s2)c1
InChIInChI=1S/C23H22N4O2S/c1-23(2,3)14-5-4-6-15(11-14)26-22-27-18-12-16(7-8-20(18)30-22)29-17-9-10-25-19(13-17)21(24)28/h4-13H,1-3H3,(H2,24,28)(H,26,27)
InChIKeyPFBMPRTYJZBTQO-UHFFFAOYSA-N
XLogP5.62
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.62
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]pyridine-2-carboxamide?
The IUPAC name of 4-[[2-(3-tert-butylanilino)-1,3-benzothiazol-5-yl]oxy]pyridine-2-carboxamide (CID 54581731) is 4-[[2-(3-tert-butylanilino)-1,3-benzothiazol-5-yl]oxy]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[2-(3-tert-butylanilino)-1,3-benzothiazol-5-yl]oxy]pyridine-2-carboxamide?
The canonical SMILES for 4-[[2-(3-tert-butylanilino)-1,3-benzothiazol-5-yl]oxy]pyridine-2-carboxamide is CC(C)(C)c1cccc(Nc2nc3cc(Oc4ccnc(C(N)=O)c4)ccc3s2)c1.
What is the InChIKey of 4-[[2-(3-tert-butylanilino)-1,3-benzothiazol-5-yl]oxy]pyridine-2-carboxamide?
The InChIKey is PFBMPRTYJZBTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-23(2,3)14-5-4-6-15(11-14)26-22-27-18-12-16(7-8-20(18)30-22)29-17-9-10-25-19(13-17)21(24)28/h4-13H,1-3H3,(H2,24,28)(H,26,27).
What are the key properties of 4-[[2-(3-tert-butylanilino)-1,3-benzothiazol-5-yl]oxy]pyridine-2-carboxamide?
4-[[2-(3-tert-butylanilino)-1,3-benzothiazol-5-yl]oxy]pyridine-2-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 5.62, 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]pyridine-2-carboxamide is sourced from PubChem (CID 54581731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).