[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium

C20H27N4O2S+ — CID 8910799

IUPAC[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)NC1CC1)CC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C20H26N4O2S/c1-23(12-18(25)21-15-8-9-15)13-19(26)24-10-4-5-14(11-24)20-22-16-6-2-3-7-17(16)27-20/h2-3,6-7,14-15H,4-5,8-13H2,1H3,(H,21,25)/p+1/t14-/m0/s1
InChIKeyUMUBLFHGHLWMNQ-AWEZNQCLSA-O
MW387.53 g/mol
LogP0.80
Rot. Bonds6

About [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium

[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium (PubChem CID 8910799) has the molecular formula C20H27N4O2S+ and a molecular weight of 387.53 g/mol. Its IUPAC name is [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
PubChem CID8910799
Molecular FormulaC20H27N4O2S+
Molecular Weight387.53 g/mol
Exact Mass387.18
IUPAC Name[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)NC1CC1)CC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C20H26N4O2S/c1-23(12-18(25)21-15-8-9-15)13-19(26)24-10-4-5-14(11-24)20-22-16-6-2-3-7-17(16)27-20/h2-3,6-7,14-15H,4-5,8-13H2,1H3,(H,21,25)/p+1/t14-/m0/s1
InChIKeyUMUBLFHGHLWMNQ-AWEZNQCLSA-O
XLogP0.80
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
CID 9235219
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 8695049
[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772647
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-morpholin-4-ylbutane-1,4-dione
CID 9235840
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 40804818
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 8587379
ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 8544872
N-[(1S)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 26755539
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-cyclohexylpropan-1-one
CID 9235881
1-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
CID 9341876
[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 9228925

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium (CID 8910799) is [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium is C[NH+](CC(=O)NC1CC1)CC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1.
What is the InChIKey of [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium?
The InChIKey is UMUBLFHGHLWMNQ-AWEZNQCLSA-O. The full InChI is InChI=1S/C20H26N4O2S/c1-23(12-18(25)21-15-8-9-15)13-19(26)24-10-4-5-14(11-24)20-22-16-6-2-3-7-17(16)27-20/h2-3,6-7,14-15H,4-5,8-13H2,1H3,(H,21,25)/p+1/t14-/m0/s1.
What are the key properties of [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium?
[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium has a molecular weight of 387.53 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8910799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).