N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide

C20H26ClN3O2S2 — CID 4058730

IUPACN-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
SMILESCCn1/c(=N/C(=O)CSCC(=O)N2CC(C)CC(C)C2)sc2cc(Cl)ccc21
InChIInChI=1S/C20H26ClN3O2S2/c1-4-24-16-6-5-15(21)8-17(16)28-20(24)22-18(25)11-27-12-19(26)23-9-13(2)7-14(3)10-23/h5-6,8,13-14H,4,7,9-12H2,1-3H3/b22-20-
InChIKeyNYVGGTWRNYZDBA-XDOYNYLZSA-N
MW440.03 g/mol
LogP4.04
Rot. Bonds5

About N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide

N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide (PubChem CID 4058730) has the molecular formula C20H26ClN3O2S2 and a molecular weight of 440.03 g/mol. Its IUPAC name is N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
PubChem CID4058730
Molecular FormulaC20H26ClN3O2S2
Molecular Weight440.03 g/mol
Exact Mass439.12
IUPAC NameN-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
SMILESCCn1/c(=N/C(=O)CSCC(=O)N2CC(C)CC(C)C2)sc2cc(Cl)ccc21
InChIInChI=1S/C20H26ClN3O2S2/c1-4-24-16-6-5-15(21)8-17(16)28-20(24)22-18(25)11-27-12-19(26)23-9-13(2)7-14(3)10-23/h5-6,8,13-14H,4,7,9-12H2,1-3H3/b22-20-
InChIKeyNYVGGTWRNYZDBA-XDOYNYLZSA-N
XLogP4.04
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.03
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)acetamide
CID 7141219
ethyl 2-[6-chloro-2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 4577655
methyl 2-[6-chloro-2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 4521572
N-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
CID 3689576
2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 3450772
2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 4608479
N,N'-bis(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)decanediamide
CID 4289489
N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide
CID 4161058
methyl 3-ethyl-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate
CID 3662457
2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 5176137
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
CID 4642792
ethyl 2-[6-ethoxy-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 5223305

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide?
The IUPAC name of N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide (CID 4058730) is N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide.
What is the SMILES notation for N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide?
The canonical SMILES for N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide is CCn1/c(=N/C(=O)CSCC(=O)N2CC(C)CC(C)C2)sc2cc(Cl)ccc21.
What is the InChIKey of N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide?
The InChIKey is NYVGGTWRNYZDBA-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H26ClN3O2S2/c1-4-24-16-6-5-15(21)8-17(16)28-20(24)22-18(25)11-27-12-19(26)23-9-13(2)7-14(3)10-23/h5-6,8,13-14H,4,7,9-12H2,1-3H3/b22-20-.
What are the key properties of N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide?
N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide has a molecular weight of 440.03 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide is sourced from PubChem (CID 4058730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).