3-[[2-(cyclohexylmethylamino)-1,3-benzothiazol-6-yl]oxymethyl]pyridine-4-carboxamide

C21H24N4O2S — CID 91188332

IUPAC3-[[2-(cyclohexylmethylamino)-1,3-benzothiazol-6-yl]oxymethyl]pyridine-4-carboxamide
SMILESNC(=O)c1ccncc1COc1ccc2nc(NCC3CCCCC3)sc2c1
InChIInChI=1S/C21H24N4O2S/c22-20(26)17-8-9-23-12-15(17)13-27-16-6-7-18-19(10-16)28-21(25-18)24-11-14-4-2-1-3-5-14/h6-10,12,14H,1-5,11,13H2,(H2,22,26)(H,24,25)
InChIKeyZEVMLSKJFWVCMN-UHFFFAOYSA-N
MW396.52 g/mol
LogP4.36
Rot. Bonds7

About 3-[[2-(cyclohexylmethylamino)-1,3-benzothiazol-6-yl]oxymethyl]pyridine-4-carboxamide

3-[[2-(cyclohexylmethylamino)-1,3-benzothiazol-6-yl]oxymethyl]pyridine-4-carboxamide (PubChem CID 91188332) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 3-[[2-(cyclohexylmethylamino)-1,3-benzothiazol-6-yl]oxymethyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name3-[[2-(cyclohexylmethylamino)-1,3-benzothiazol-6-yl]oxymethyl]pyridine-4-carboxamide
PubChem CID91188332
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name3-[[2-(cyclohexylmethylamino)-1,3-benzothiazol-6-yl]oxymethyl]pyridine-4-carboxamide
SMILESNC(=O)c1ccncc1COc1ccc2nc(NCC3CCCCC3)sc2c1
InChIInChI=1S/C21H24N4O2S/c22-20(26)17-8-9-23-12-15(17)13-27-16-6-7-18-19(10-16)28-21(25-18)24-11-14-4-2-1-3-5-14/h6-10,12,14H,1-5,11,13H2,(H2,22,26)(H,24,25)
InChIKeyZEVMLSKJFWVCMN-UHFFFAOYSA-N
XLogP4.36
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[2-(cyclohexylmethylamino)-1,3-benzothiazol-6-yl]oxymethyl]pyridine-4-carboxamide with MolForge

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Related Compounds

6-chloro-N-(cyclopentylmethyl)-1,3-benzothiazol-2-amine
CID 79528936
6-ethoxy-N-(oxan-4-ylmethyl)-1,3-benzothiazol-2-amine
CID 79518749
6-[(6-chloropyrazin-2-yl)methoxy]-N-cyclohexyl-1,3-benzothiazol-2-amine
CID 135156936
6-chloro-N-(cyclobutylmethyl)-1,3-benzothiazol-2-amine
CID 79528767
6-(cyclopropylmethoxy)-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine
CID 162380441
N-(cyclopentylmethyl)-1,3-benzothiazol-2-amine
CID 12741817
N-(cyclohexylmethyl)-6-(1-methylpyrazolo[5,4-c]pyridazin-4-yl)oxy-1,3-benzothiazol-2-amine
CID 59333487
N-(2-cyclopentylethyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 79519168
2-(cyclopentylmethylamino)-1,3-thiazole-5-carboxamide
CID 174641579
(1R)-2-[[6-[(2-amino-4-pyridinyl)methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 135169566
6-methoxy-N-[(3-methyl-4-pyridinyl)methyl]-1,3-benzothiazol-2-amine
CID 114701205
1-cyclohexyl-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea
CID 3458373

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(cyclohexylmethylamino)-1,3-benzothiazol-6-yl]oxymethyl]pyridine-4-carboxamide?
The IUPAC name of 3-[[2-(cyclohexylmethylamino)-1,3-benzothiazol-6-yl]oxymethyl]pyridine-4-carboxamide (CID 91188332) is 3-[[2-(cyclohexylmethylamino)-1,3-benzothiazol-6-yl]oxymethyl]pyridine-4-carboxamide.
What is the SMILES notation for 3-[[2-(cyclohexylmethylamino)-1,3-benzothiazol-6-yl]oxymethyl]pyridine-4-carboxamide?
The canonical SMILES for 3-[[2-(cyclohexylmethylamino)-1,3-benzothiazol-6-yl]oxymethyl]pyridine-4-carboxamide is NC(=O)c1ccncc1COc1ccc2nc(NCC3CCCCC3)sc2c1.
What is the InChIKey of 3-[[2-(cyclohexylmethylamino)-1,3-benzothiazol-6-yl]oxymethyl]pyridine-4-carboxamide?
The InChIKey is ZEVMLSKJFWVCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c22-20(26)17-8-9-23-12-15(17)13-27-16-6-7-18-19(10-16)28-21(25-18)24-11-14-4-2-1-3-5-14/h6-10,12,14H,1-5,11,13H2,(H2,22,26)(H,24,25).
What are the key properties of 3-[[2-(cyclohexylmethylamino)-1,3-benzothiazol-6-yl]oxymethyl]pyridine-4-carboxamide?
3-[[2-(cyclohexylmethylamino)-1,3-benzothiazol-6-yl]oxymethyl]pyridine-4-carboxamide has a molecular weight of 396.52 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(cyclohexylmethylamino)-1,3-benzothiazol-6-yl]oxymethyl]pyridine-4-carboxamide is sourced from PubChem (CID 91188332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).