N-[(2R)-2-[[6-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-benzothiazol-2-yl]amino]cyclohexylidene]hydroxylamine

C20H20N6OS — CID 172846110

IUPACN-[(2R)-2-[[6-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-benzothiazol-2-yl]amino]cyclohexylidene]hydroxylamine
SMILESON=C1CCCC[C@H]1Nc1nc2ccc(Cc3nc4ncccc4[nH]3)cc2s1
InChIInChI=1S/C20H20N6OS/c27-26-14-5-2-1-4-13(14)23-20-24-15-8-7-12(10-17(15)28-20)11-18-22-16-6-3-9-21-19(16)25-18/h3,6-10,13,27H,1-2,4-5,11H2,(H,23,24)(H,21,22,25)/t13-/m1/s1
InChIKeyXLFNSFQGZKZJNE-CYBMUJFWSA-N
MW392.49 g/mol
LogP4.34
Rot. Bonds4

About N-[(2R)-2-[[6-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-benzothiazol-2-yl]amino]cyclohexylidene]hydroxylamine

N-[(2R)-2-[[6-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-benzothiazol-2-yl]amino]cyclohexylidene]hydroxylamine (PubChem CID 172846110) has the molecular formula C20H20N6OS and a molecular weight of 392.49 g/mol. Its IUPAC name is N-[(2R)-2-[[6-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-benzothiazol-2-yl]amino]cyclohexylidene]hydroxylamine.

Molecular Properties

Compound NameN-[(2R)-2-[[6-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-benzothiazol-2-yl]amino]cyclohexylidene]hydroxylamine
PubChem CID172846110
Molecular FormulaC20H20N6OS
Molecular Weight392.49 g/mol
Exact Mass392.14
IUPAC NameN-[(2R)-2-[[6-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-benzothiazol-2-yl]amino]cyclohexylidene]hydroxylamine
SMILESON=C1CCCC[C@H]1Nc1nc2ccc(Cc3nc4ncccc4[nH]3)cc2s1
InChIInChI=1S/C20H20N6OS/c27-26-14-5-2-1-4-13(14)23-20-24-15-8-7-12(10-17(15)28-20)11-18-22-16-6-3-9-21-19(16)25-18/h3,6-10,13,27H,1-2,4-5,11H2,(H,23,24)(H,21,22,25)/t13-/m1/s1
InChIKeyXLFNSFQGZKZJNE-CYBMUJFWSA-N
XLogP4.34
TPSA99.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[[6-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-benzothiazol-2-yl]amino]methyl]cyclohexan-1-ol
CID 172722379
2-[[6-[(6-pyridin-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 172834786
2-[[6-[(5,6-dichloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 172814895
N-cyclohexyl-6-(4H-imidazo[1,2-a]benzimidazol-1-ylmethyl)-1,3-benzothiazol-2-amine
CID 126761058
N-cycloheptyl-6-methyl-1,3-benzothiazol-2-amine
CID 78908885
[(1R,2R)-2-[[6-(imidazo[4,5-b]pyridin-3-ylmethyl)-1,3-benzothiazol-2-yl]amino]cyclohexyl]methanol
CID 71550416
2-[[6-(imidazo[1,2-a]pyridin-3-ylmethyl)-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 78108240
6-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzothiazol-2-amine
CID 78908767
N-cyclohexyl-6-[(7-pyrazol-1-ylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3-benzothiazol-2-amine
CID 123583455
6-(imidazo[4,5-b]pyridin-3-ylmethyl)-N-(2-methylcyclohexyl)-1,3-benzothiazol-2-amine
CID 123216323
3-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylic acid
CID 126761236
6-methyl-N-(2-methylcyclohexyl)-1,3-benzothiazol-2-amine
CID 78908981

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[[6-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-benzothiazol-2-yl]amino]cyclohexylidene]hydroxylamine?
The IUPAC name of N-[(2R)-2-[[6-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-benzothiazol-2-yl]amino]cyclohexylidene]hydroxylamine (CID 172846110) is N-[(2R)-2-[[6-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-benzothiazol-2-yl]amino]cyclohexylidene]hydroxylamine.
What is the SMILES notation for N-[(2R)-2-[[6-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-benzothiazol-2-yl]amino]cyclohexylidene]hydroxylamine?
The canonical SMILES for N-[(2R)-2-[[6-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-benzothiazol-2-yl]amino]cyclohexylidene]hydroxylamine is ON=C1CCCC[C@H]1Nc1nc2ccc(Cc3nc4ncccc4[nH]3)cc2s1.
What is the InChIKey of N-[(2R)-2-[[6-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-benzothiazol-2-yl]amino]cyclohexylidene]hydroxylamine?
The InChIKey is XLFNSFQGZKZJNE-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20N6OS/c27-26-14-5-2-1-4-13(14)23-20-24-15-8-7-12(10-17(15)28-20)11-18-22-16-6-3-9-21-19(16)25-18/h3,6-10,13,27H,1-2,4-5,11H2,(H,23,24)(H,21,22,25)/t13-/m1/s1.
What are the key properties of N-[(2R)-2-[[6-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-benzothiazol-2-yl]amino]cyclohexylidene]hydroxylamine?
N-[(2R)-2-[[6-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-benzothiazol-2-yl]amino]cyclohexylidene]hydroxylamine has a molecular weight of 392.49 g/mol, XLogP of 4.34, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[[6-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-benzothiazol-2-yl]amino]cyclohexylidene]hydroxylamine is sourced from PubChem (CID 172846110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).