N-methyl-4-[[2-(4-propan-2-ylanilino)-1,3-benzothiazol-5-yl]oxy]pyridine-2-carboxamide

C23H22N4O2S — CID 22041260

IUPACN-methyl-4-[[2-(4-propan-2-ylanilino)-1,3-benzothiazol-5-yl]oxy]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3sc(Nc4ccc(C(C)C)cc4)nc3c2)ccn1
InChIInChI=1S/C23H22N4O2S/c1-14(2)15-4-6-16(7-5-15)26-23-27-19-12-17(8-9-21(19)30-23)29-18-10-11-25-20(13-18)22(28)24-3/h4-14H,1-3H3,(H,24,28)(H,26,27)
InChIKeyRMQLQVJFCNMQCX-UHFFFAOYSA-N
MW418.52 g/mol
LogP5.71
Rot. Bonds6

About N-methyl-4-[[2-(4-propan-2-ylanilino)-1,3-benzothiazol-5-yl]oxy]pyridine-2-carboxamide

N-methyl-4-[[2-(4-propan-2-ylanilino)-1,3-benzothiazol-5-yl]oxy]pyridine-2-carboxamide (PubChem CID 22041260) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-methyl-4-[[2-(4-propan-2-ylanilino)-1,3-benzothiazol-5-yl]oxy]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[[2-(4-propan-2-ylanilino)-1,3-benzothiazol-5-yl]oxy]pyridine-2-carboxamide
PubChem CID22041260
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC NameN-methyl-4-[[2-(4-propan-2-ylanilino)-1,3-benzothiazol-5-yl]oxy]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3sc(Nc4ccc(C(C)C)cc4)nc3c2)ccn1
InChIInChI=1S/C23H22N4O2S/c1-14(2)15-4-6-16(7-5-15)26-23-27-19-12-17(8-9-21(19)30-23)29-18-10-11-25-20(13-18)22(28)24-3/h4-14H,1-3H3,(H,24,28)(H,26,27)
InChIKeyRMQLQVJFCNMQCX-UHFFFAOYSA-N
XLogP5.71
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[2-(4-propan-2-ylanilino)-1,3-benzothiazol-5-yl]oxy]pyridine-2-carboxamide?
The IUPAC name of N-methyl-4-[[2-(4-propan-2-ylanilino)-1,3-benzothiazol-5-yl]oxy]pyridine-2-carboxamide (CID 22041260) is N-methyl-4-[[2-(4-propan-2-ylanilino)-1,3-benzothiazol-5-yl]oxy]pyridine-2-carboxamide.
What is the SMILES notation for N-methyl-4-[[2-(4-propan-2-ylanilino)-1,3-benzothiazol-5-yl]oxy]pyridine-2-carboxamide?
The canonical SMILES for N-methyl-4-[[2-(4-propan-2-ylanilino)-1,3-benzothiazol-5-yl]oxy]pyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc3sc(Nc4ccc(C(C)C)cc4)nc3c2)ccn1.
What is the InChIKey of N-methyl-4-[[2-(4-propan-2-ylanilino)-1,3-benzothiazol-5-yl]oxy]pyridine-2-carboxamide?
The InChIKey is RMQLQVJFCNMQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-14(2)15-4-6-16(7-5-15)26-23-27-19-12-17(8-9-21(19)30-23)29-18-10-11-25-20(13-18)22(28)24-3/h4-14H,1-3H3,(H,24,28)(H,26,27).
What are the key properties of N-methyl-4-[[2-(4-propan-2-ylanilino)-1,3-benzothiazol-5-yl]oxy]pyridine-2-carboxamide?
N-methyl-4-[[2-(4-propan-2-ylanilino)-1,3-benzothiazol-5-yl]oxy]pyridine-2-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[2-(4-propan-2-ylanilino)-1,3-benzothiazol-5-yl]oxy]pyridine-2-carboxamide is sourced from PubChem (CID 22041260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).