1,3-benzothiazol-2-ylmethyl-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-methylazanium

C17H21N4OS+ — CID 8802865

IUPAC1,3-benzothiazol-2-ylmethyl-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)NC1(C#N)CCCC1)Cc1nc2ccccc2s1
InChIInChI=1S/C17H20N4OS/c1-21(10-15(22)20-17(12-18)8-4-5-9-17)11-16-19-13-6-2-3-7-14(13)23-16/h2-3,6-7H,4-5,8-11H2,1H3,(H,20,22)/p+1
InChIKeyYWIQCCABRMWANO-UHFFFAOYSA-O
MW329.45 g/mol
LogP1.26
Rot. Bonds5

About 1,3-benzothiazol-2-ylmethyl-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-methylazanium

1,3-benzothiazol-2-ylmethyl-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-methylazanium (PubChem CID 8802865) has the molecular formula C17H21N4OS+ and a molecular weight of 329.45 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-methylazanium
PubChem CID8802865
Molecular FormulaC17H21N4OS+
Molecular Weight329.45 g/mol
Exact Mass329.14
IUPAC Name1,3-benzothiazol-2-ylmethyl-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)NC1(C#N)CCCC1)Cc1nc2ccccc2s1
InChIInChI=1S/C17H20N4OS/c1-21(10-15(22)20-17(12-18)8-4-5-9-17)11-16-19-13-6-2-3-7-14(13)23-16/h2-3,6-7H,4-5,8-11H2,1H3,(H,20,22)/p+1
InChIKeyYWIQCCABRMWANO-UHFFFAOYSA-O
XLogP1.26
TPSA70.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzothiazol-2-ylmethyl-methyl-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium
CID 8803818
1,3-benzothiazol-2-ylmethyl-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium
CID 8803257
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[(4-ethylphenyl)methyl]-methylazanium
CID 8907729
1,3-benzothiazol-2-ylmethyl-methyl-[2-(2-methylanilino)-2-oxoethyl]azanium
CID 8801475
1,3-benzothiazol-2-ylmethyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8729561
1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl]azanium
CID 8801901
1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
CID 8801735
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-(1,3-benzothiazol-2-ylmethyl)-methylazanium
CID 8802149
1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-phenylethylamino)ethyl]azanium
CID 8801831
1,3-benzothiazol-2-ylmethyl-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium
CID 9252699
1,3-benzothiazol-2-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8801551
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 7418016

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-methylazanium?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-methylazanium (CID 8802865) is 1,3-benzothiazol-2-ylmethyl-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-methylazanium.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-methylazanium?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-methylazanium is C[NH+](CC(=O)NC1(C#N)CCCC1)Cc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-methylazanium?
The InChIKey is YWIQCCABRMWANO-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20N4OS/c1-21(10-15(22)20-17(12-18)8-4-5-9-17)11-16-19-13-6-2-3-7-14(13)23-16/h2-3,6-7H,4-5,8-11H2,1H3,(H,20,22)/p+1.
What are the key properties of 1,3-benzothiazol-2-ylmethyl-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-methylazanium?
1,3-benzothiazol-2-ylmethyl-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-methylazanium has a molecular weight of 329.45 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8802865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).