2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile

C19H20N5OS+ — CID 9244317

IUPAC2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
SMILESCc1nn(C[NH+]2CCC[C@@H]2c2nc3ccccc3s2)c(=O)c(C#N)c1C
InChIInChI=1S/C19H19N5OS/c1-12-13(2)22-24(19(25)14(12)10-20)11-23-9-5-7-16(23)18-21-15-6-3-4-8-17(15)26-18/h3-4,6,8,16H,5,7,9,11H2,1-2H3/p+1/t16-/m1/s1
InChIKeyXHNFBAOERVSZKK-MRXNPFEDSA-O
MW366.47 g/mol
LogP1.72
Rot. Bonds3

About 2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile

2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile (PubChem CID 9244317) has the molecular formula C19H20N5OS+ and a molecular weight of 366.47 g/mol. Its IUPAC name is 2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile.

Molecular Properties

Compound Name2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
PubChem CID9244317
Molecular FormulaC19H20N5OS+
Molecular Weight366.47 g/mol
Exact Mass366.14
IUPAC Name2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
SMILESCc1nn(C[NH+]2CCC[C@@H]2c2nc3ccccc3s2)c(=O)c(C#N)c1C
InChIInChI=1S/C19H19N5OS/c1-12-13(2)22-24(19(25)14(12)10-20)11-23-9-5-7-16(23)18-21-15-6-3-4-8-17(15)26-18/h3-4,6,8,16H,5,7,9,11H2,1-2H3/p+1/t16-/m1/s1
InChIKeyXHNFBAOERVSZKK-MRXNPFEDSA-O
XLogP1.72
TPSA76.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 9241601
(3aR,7aS)-2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11939633
1-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-3-methylimidazolidine-2,4,5-trione
CID 9330710
4-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzonitrile
CID 9134848
1-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]indole-2,3-dione
CID 9330255
3-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9330364
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide
CID 9033137
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 9032990
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(4-cyanophenyl)acetamide
CID 9135254
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(5-chloro-2-cyanophenyl)acetamide
CID 9033159
2-[(2S)-1-[(4-nitrophenyl)methyl]piperidin-1-ium-2-yl]-1,3-benzothiazole
CID 9134855
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-piperidin-1-ylethanone
CID 9135312

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The IUPAC name of 2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile (CID 9244317) is 2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile.
What is the SMILES notation for 2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The canonical SMILES for 2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile is Cc1nn(C[NH+]2CCC[C@@H]2c2nc3ccccc3s2)c(=O)c(C#N)c1C.
What is the InChIKey of 2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The InChIKey is XHNFBAOERVSZKK-MRXNPFEDSA-O. The full InChI is InChI=1S/C19H19N5OS/c1-12-13(2)22-24(19(25)14(12)10-20)11-23-9-5-7-16(23)18-21-15-6-3-4-8-17(15)26-18/h3-4,6,8,16H,5,7,9,11H2,1-2H3/p+1/t16-/m1/s1.
What are the key properties of 2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile has a molecular weight of 366.47 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile is sourced from PubChem (CID 9244317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).