N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide

C20H26FN3O3S2 — CID 4586173

IUPACN-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
SMILESCOCCn1/c(=N/C(=O)CSCC(=O)N2CCCC(C)C2)sc2cc(F)ccc21
InChIInChI=1S/C20H26FN3O3S2/c1-14-4-3-7-23(11-14)19(26)13-28-12-18(25)22-20-24(8-9-27-2)16-6-5-15(21)10-17(16)29-20/h5-6,10,14H,3-4,7-9,11-13H2,1-2H3/b22-20-
InChIKeySRVJDBQGZHTAOE-XDOYNYLZSA-N
MW439.58 g/mol
LogP2.91
Rot. Bonds7

About N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide

N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide (PubChem CID 4586173) has the molecular formula C20H26FN3O3S2 and a molecular weight of 439.58 g/mol. Its IUPAC name is N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide.

Molecular Properties

Compound NameN-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
PubChem CID4586173
Molecular FormulaC20H26FN3O3S2
Molecular Weight439.58 g/mol
Exact Mass439.14
IUPAC NameN-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
SMILESCOCCn1/c(=N/C(=O)CSCC(=O)N2CCCC(C)C2)sc2cc(F)ccc21
InChIInChI=1S/C20H26FN3O3S2/c1-14-4-3-7-23(11-14)19(26)13-28-12-18(25)22-20-24(8-9-27-2)16-6-5-15(21)10-17(16)29-20/h5-6,10,14H,3-4,7-9,11-13H2,1-2H3/b22-20-
InChIKeySRVJDBQGZHTAOE-XDOYNYLZSA-N
XLogP2.91
TPSA63.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
CID 4642792
N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
CID 5225302
N-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
CID 3689576
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
CID 4164435
2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 5176137
S-[2-[[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate
CID 3244663
ethyl 2-[6-ethoxy-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 5223305
N-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylacetamide
CID 7085315
N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide
CID 3336773
N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide
CID 4581047
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide
CID 4586314
ethyl 2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 3411317

Frequently Asked Questions

What is the IUPAC name of N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide?
The IUPAC name of N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide (CID 4586173) is N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide.
What is the SMILES notation for N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide?
The canonical SMILES for N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide is COCCn1/c(=N/C(=O)CSCC(=O)N2CCCC(C)C2)sc2cc(F)ccc21.
What is the InChIKey of N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide?
The InChIKey is SRVJDBQGZHTAOE-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H26FN3O3S2/c1-14-4-3-7-23(11-14)19(26)13-28-12-18(25)22-20-24(8-9-27-2)16-6-5-15(21)10-17(16)29-20/h5-6,10,14H,3-4,7-9,11-13H2,1-2H3/b22-20-.
What are the key properties of N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide?
N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide has a molecular weight of 439.58 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide is sourced from PubChem (CID 4586173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).