3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]-N-methylimidazo[1,2-b]pyridazine-2-carboxamide

C22H24N6O2S — CID 172814960

IUPAC3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]-N-methylimidazo[1,2-b]pyridazine-2-carboxamide
SMILESCNC(=O)c1nc2cccnn2c1Cc1cccc2sc(NC3CCCCC3O)nc12
InChIInChI=1S/C22H24N6O2S/c1-23-21(30)20-15(28-18(26-20)10-5-11-24-28)12-13-6-4-9-17-19(13)27-22(31-17)25-14-7-2-3-8-16(14)29/h4-6,9-11,14,16,29H,2-3,7-8,12H2,1H3,(H,23,30)(H,25,27)
InChIKeySRLYKCCSFFLNPQ-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.00
Rot. Bonds5

About 3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]-N-methylimidazo[1,2-b]pyridazine-2-carboxamide

3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]-N-methylimidazo[1,2-b]pyridazine-2-carboxamide (PubChem CID 172814960) has the molecular formula C22H24N6O2S and a molecular weight of 436.54 g/mol. Its IUPAC name is 3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]-N-methylimidazo[1,2-b]pyridazine-2-carboxamide.

Molecular Properties

Compound Name3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]-N-methylimidazo[1,2-b]pyridazine-2-carboxamide
PubChem CID172814960
Molecular FormulaC22H24N6O2S
Molecular Weight436.54 g/mol
Exact Mass436.17
IUPAC Name3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]-N-methylimidazo[1,2-b]pyridazine-2-carboxamide
SMILESCNC(=O)c1nc2cccnn2c1Cc1cccc2sc(NC3CCCCC3O)nc12
InChIInChI=1S/C22H24N6O2S/c1-23-21(30)20-15(28-18(26-20)10-5-11-24-28)12-13-6-4-9-17-19(13)27-22(31-17)25-14-7-2-3-8-16(14)29/h4-6,9-11,14,16,29H,2-3,7-8,12H2,1H3,(H,23,30)(H,25,27)
InChIKeySRLYKCCSFFLNPQ-UHFFFAOYSA-N
XLogP3.00
TPSA104.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]imidazo[4,5-b]pyridine-2-carboxylic acid
CID 172748007
1-[1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]benzimidazol-2-yl]ethanone
CID 172757597
2-[[6-(imidazo[1,2-a]pyridin-3-ylmethyl)-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 78108240
1-[4-[[2-[[(2S)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]-2-pyridinyl]-3-methylurea
CID 135169370
4-[[2-[[(1R)-2-hydroxycyclohexyl]amino]-4,5-dihydro-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
CID 145047720
6-[[(1S,2S)-2-hydroxycyclohexyl]amino]-N-methylpyridazine-3-carboxamide
CID 133495244
trans-(1R,2R)-2-[[6-[[6-(hydroxymethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 89498852
trans-(1S,2S)-2-[(4-fluoro-6-methoxy-1,3-benzothiazol-2-yl)amino]cyclohexan-1-ol
CID 154025218
N-(2-methoxycyclopentyl)-4-methyl-1,3-benzothiazol-2-amine
CID 79147030
5-[(4-fluoro-3-methoxyphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 138571611
N-(4-benzyl-1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]piperidine-3-carboxamide
CID 177079616
trans-(1R,2R)-2-[(6-pyridin-3-yloxy-1,3-benzothiazol-2-yl)amino]cyclohexan-1-ol
CID 59333446

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]-N-methylimidazo[1,2-b]pyridazine-2-carboxamide?
The IUPAC name of 3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]-N-methylimidazo[1,2-b]pyridazine-2-carboxamide (CID 172814960) is 3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]-N-methylimidazo[1,2-b]pyridazine-2-carboxamide.
What is the SMILES notation for 3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]-N-methylimidazo[1,2-b]pyridazine-2-carboxamide?
The canonical SMILES for 3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]-N-methylimidazo[1,2-b]pyridazine-2-carboxamide is CNC(=O)c1nc2cccnn2c1Cc1cccc2sc(NC3CCCCC3O)nc12.
What is the InChIKey of 3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]-N-methylimidazo[1,2-b]pyridazine-2-carboxamide?
The InChIKey is SRLYKCCSFFLNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2S/c1-23-21(30)20-15(28-18(26-20)10-5-11-24-28)12-13-6-4-9-17-19(13)27-22(31-17)25-14-7-2-3-8-16(14)29/h4-6,9-11,14,16,29H,2-3,7-8,12H2,1H3,(H,23,30)(H,25,27).
What are the key properties of 3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]-N-methylimidazo[1,2-b]pyridazine-2-carboxamide?
3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]-N-methylimidazo[1,2-b]pyridazine-2-carboxamide has a molecular weight of 436.54 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]-N-methylimidazo[1,2-b]pyridazine-2-carboxamide is sourced from PubChem (CID 172814960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).