4-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]oxy]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]pyridine-2-carboxamide

C26H33N5O2S — CID 89325520

IUPAC4-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]oxy]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]pyridine-2-carboxamide
SMILESCCN1CCC[C@H]1CNC(=O)c1cc(Oc2ccc3nc(NC4CCCCC4)sc3c2)ccn1
InChIInChI=1S/C26H33N5O2S/c1-2-31-14-6-9-19(31)17-28-25(32)23-15-21(12-13-27-23)33-20-10-11-22-24(16-20)34-26(30-22)29-18-7-4-3-5-8-18/h10-13,15-16,18-19H,2-9,14,17H2,1H3,(H,28,32)(H,29,30)/t19-/m0/s1
InChIKeyUGPDWKNQCDWKBG-IBGZPJMESA-N
MW479.65 g/mol
LogP5.44
Rot. Bonds8

About 4-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]oxy]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]pyridine-2-carboxamide

4-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]oxy]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]pyridine-2-carboxamide (PubChem CID 89325520) has the molecular formula C26H33N5O2S and a molecular weight of 479.65 g/mol. Its IUPAC name is 4-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]oxy]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]oxy]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]pyridine-2-carboxamide
PubChem CID89325520
Molecular FormulaC26H33N5O2S
Molecular Weight479.65 g/mol
Exact Mass479.24
IUPAC Name4-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]oxy]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]pyridine-2-carboxamide
SMILESCCN1CCC[C@H]1CNC(=O)c1cc(Oc2ccc3nc(NC4CCCCC4)sc3c2)ccn1
InChIInChI=1S/C26H33N5O2S/c1-2-31-14-6-9-19(31)17-28-25(32)23-15-21(12-13-27-23)33-20-10-11-22-24(16-20)34-26(30-22)29-18-7-4-3-5-8-18/h10-13,15-16,18-19H,2-9,14,17H2,1H3,(H,28,32)(H,29,30)/t19-/m0/s1
InChIKeyUGPDWKNQCDWKBG-IBGZPJMESA-N
XLogP5.44
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.65
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]oxy]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]pyridine-2-carboxamide?
The IUPAC name of 4-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]oxy]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]pyridine-2-carboxamide (CID 89325520) is 4-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]oxy]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]oxy]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]pyridine-2-carboxamide?
The canonical SMILES for 4-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]oxy]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]pyridine-2-carboxamide is CCN1CCC[C@H]1CNC(=O)c1cc(Oc2ccc3nc(NC4CCCCC4)sc3c2)ccn1.
What is the InChIKey of 4-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]oxy]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]pyridine-2-carboxamide?
The InChIKey is UGPDWKNQCDWKBG-IBGZPJMESA-N. The full InChI is InChI=1S/C26H33N5O2S/c1-2-31-14-6-9-19(31)17-28-25(32)23-15-21(12-13-27-23)33-20-10-11-22-24(16-20)34-26(30-22)29-18-7-4-3-5-8-18/h10-13,15-16,18-19H,2-9,14,17H2,1H3,(H,28,32)(H,29,30)/t19-/m0/s1.
What are the key properties of 4-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]oxy]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]pyridine-2-carboxamide?
4-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]oxy]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]pyridine-2-carboxamide has a molecular weight of 479.65 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]oxy]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 89325520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).