[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium

C24H30N3O2S+ — CID 8695049

IUPAC[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium
SMILESCCOc1ccc(C[NH+](C)CC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)cc1
InChIInChI=1S/C24H29N3O2S/c1-3-29-20-12-10-18(11-13-20)15-26(2)17-23(28)27-14-6-7-19(16-27)24-25-21-8-4-5-9-22(21)30-24/h4-5,8-13,19H,3,6-7,14-17H2,1-2H3/p+1/t19-/m0/s1
InChIKeyKNVUEHHISUCBMI-IBGZPJMESA-O
MW424.59 g/mol
LogP3.12
Rot. Bonds7

About [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium

[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium (PubChem CID 8695049) has the molecular formula C24H30N3O2S+ and a molecular weight of 424.59 g/mol. Its IUPAC name is [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium
PubChem CID8695049
Molecular FormulaC24H30N3O2S+
Molecular Weight424.59 g/mol
Exact Mass424.21
IUPAC Name[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium
SMILESCCOc1ccc(C[NH+](C)CC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)cc1
InChIInChI=1S/C24H29N3O2S/c1-3-29-20-12-10-18(11-13-20)15-26(2)17-23(28)27-14-6-7-19(16-27)24-25-21-8-4-5-9-22(21)30-24/h4-5,8-13,19H,3,6-7,14-17H2,1-2H3/p+1/t19-/m0/s1
InChIKeyKNVUEHHISUCBMI-IBGZPJMESA-O
XLogP3.12
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 8587379
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 40804818
[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
CID 8910799
1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-bromophenoxy)ethanone
CID 42907224
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(4-methylphenoxy)propan-1-one
CID 9232648
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]-N-(4-ethoxyphenyl)acetamide
CID 9389196
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 25488819
ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 8544872
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(3-chlorophenoxy)ethanone
CID 9013099
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,3-dihydro-1H-inden-5-yloxy)ethanone
CID 9235488

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium?
The IUPAC name of [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium (CID 8695049) is [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium.
What is the SMILES notation for [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium?
The canonical SMILES for [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium is CCOc1ccc(C[NH+](C)CC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)cc1.
What is the InChIKey of [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium?
The InChIKey is KNVUEHHISUCBMI-IBGZPJMESA-O. The full InChI is InChI=1S/C24H29N3O2S/c1-3-29-20-12-10-18(11-13-20)15-26(2)17-23(28)27-14-6-7-19(16-27)24-25-21-8-4-5-9-22(21)30-24/h4-5,8-13,19H,3,6-7,14-17H2,1-2H3/p+1/t19-/m0/s1.
What are the key properties of [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium?
[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium has a molecular weight of 424.59 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 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]-[(4-ethoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 8695049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).