methyl 1-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate

C19H26N3O3S+ — CID 8754564

IUPACmethyl 1-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](CC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)CC1
InChIInChI=1S/C19H25N3O3S/c1-13(18-20-15-6-4-5-7-16(15)26-18)21(2)17(23)12-22-10-8-14(9-11-22)19(24)25-3/h4-7,13-14H,8-12H2,1-3H3/p+1/t13-/m0/s1
InChIKeyYUTHYOABEITNDH-ZDUSSCGKSA-O
MW376.50 g/mol
LogP1.28
Rot. Bonds5

About methyl 1-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate

methyl 1-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate (PubChem CID 8754564) has the molecular formula C19H26N3O3S+ and a molecular weight of 376.50 g/mol. Its IUPAC name is methyl 1-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
PubChem CID8754564
Molecular FormulaC19H26N3O3S+
Molecular Weight376.50 g/mol
Exact Mass376.17
IUPAC Namemethyl 1-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](CC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)CC1
InChIInChI=1S/C19H25N3O3S/c1-13(18-20-15-6-4-5-7-16(15)26-18)21(2)17(23)12-22-10-8-14(9-11-22)19(24)25-3/h4-7,13-14H,8-12H2,1-3H3/p+1/t13-/m0/s1
InChIKeyYUTHYOABEITNDH-ZDUSSCGKSA-O
XLogP1.28
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 1-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8772899
methyl (3R)-2-[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 11932099
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-methylacetamide
CID 8786547
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide
CID 11931563
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(2-methoxyphenyl)-N-methylacetamide
CID 9468827
2-[[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-methylamino]-N-cyclopropylacetamide
CID 8910317
4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methoxy-N-methylbutanamide;dihydrochloride
CID 120594823
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-methylacetamide
CID 8770767
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-naphthalen-1-ylacetamide
CID 9262345
4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylpentanamide;dihydrochloride
CID 120564311
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-methylphenyl)acetamide
CID 9469055
N-[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]furan-2-carboxamide
CID 9406398

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of methyl 1-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate (CID 8754564) is methyl 1-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for methyl 1-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate is COC(=O)C1CC[NH+](CC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)CC1.
What is the InChIKey of methyl 1-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The InChIKey is YUTHYOABEITNDH-ZDUSSCGKSA-O. The full InChI is InChI=1S/C19H25N3O3S/c1-13(18-20-15-6-4-5-7-16(15)26-18)21(2)17(23)12-22-10-8-14(9-11-22)19(24)25-3/h4-7,13-14H,8-12H2,1-3H3/p+1/t13-/m0/s1.
What are the key properties of methyl 1-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
methyl 1-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate has a molecular weight of 376.50 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8754564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).