[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium

C20H24N3OS2+ — CID 8925700

IUPAC[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
SMILESC[NH+](CC(=O)N1CCC(c2nc3ccccc3s2)CC1)Cc1ccsc1
InChIInChI=1S/C20H23N3OS2/c1-22(12-15-8-11-25-14-15)13-19(24)23-9-6-16(7-10-23)20-21-17-4-2-3-5-18(17)26-20/h2-5,8,11,14,16H,6-7,9-10,12-13H2,1H3/p+1
InChIKeyMJZZKBKEHMTEKL-UHFFFAOYSA-O
MW386.57 g/mol
LogP2.78
Rot. Bonds5

About [2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium

[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium (PubChem CID 8925700) has the molecular formula C20H24N3OS2+ and a molecular weight of 386.57 g/mol. Its IUPAC name is [2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium.

Molecular Properties

Compound Name[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
PubChem CID8925700
Molecular FormulaC20H24N3OS2+
Molecular Weight386.57 g/mol
Exact Mass386.14
IUPAC Name[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
SMILESC[NH+](CC(=O)N1CCC(c2nc3ccccc3s2)CC1)Cc1ccsc1
InChIInChI=1S/C20H23N3OS2/c1-22(12-15-8-11-25-14-15)13-19(24)23-9-6-16(7-10-23)20-21-17-4-2-3-5-18(17)26-20/h2-5,8,11,14,16H,6-7,9-10,12-13H2,1H3/p+1
InChIKeyMJZZKBKEHMTEKL-UHFFFAOYSA-O
XLogP2.78
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(2-chlorophenyl)methyl]-methylazanium
CID 8541970
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 27782572
[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 8695049
[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8792884
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
4-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119830444
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 51276753
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone
CID 31465783
1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]pyridin-2-one
CID 8623665
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 4881047
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(3-ethylphenoxy)ethanone
CID 9218781
[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
CID 8910799

Frequently Asked Questions

What is the IUPAC name of [2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium?
The IUPAC name of [2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium (CID 8925700) is [2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium.
What is the SMILES notation for [2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium?
The canonical SMILES for [2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium is C[NH+](CC(=O)N1CCC(c2nc3ccccc3s2)CC1)Cc1ccsc1.
What is the InChIKey of [2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium?
The InChIKey is MJZZKBKEHMTEKL-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N3OS2/c1-22(12-15-8-11-25-14-15)13-19(24)23-9-6-16(7-10-23)20-21-17-4-2-3-5-18(17)26-20/h2-5,8,11,14,16H,6-7,9-10,12-13H2,1H3/p+1.
What are the key properties of [2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium?
[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium has a molecular weight of 386.57 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium is sourced from PubChem (CID 8925700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).