N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide

C21H27N3O3S2 — CID 5206464

IUPACN-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
SMILESC=CCn1/c(=N/C(=O)CSCC(=O)N2CCC(C)CC2)sc2cc(OC)ccc21
InChIInChI=1S/C21H27N3O3S2/c1-4-9-24-17-6-5-16(27-3)12-18(17)29-21(24)22-19(25)13-28-14-20(26)23-10-7-15(2)8-11-23/h4-6,12,15H,1,7-11,13-14H2,2-3H3/b22-21-
InChIKeyBJHZCGJVTWICLE-DQRAZIAOSA-N
MW433.60 g/mol
LogP3.32
Rot. Bonds7

About N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide

N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide (PubChem CID 5206464) has the molecular formula C21H27N3O3S2 and a molecular weight of 433.60 g/mol. Its IUPAC name is N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
PubChem CID5206464
Molecular FormulaC21H27N3O3S2
Molecular Weight433.60 g/mol
Exact Mass433.15
IUPAC NameN-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
SMILESC=CCn1/c(=N/C(=O)CSCC(=O)N2CCC(C)CC2)sc2cc(OC)ccc21
InChIInChI=1S/C21H27N3O3S2/c1-4-9-24-17-6-5-16(27-3)12-18(17)29-21(24)22-19(25)13-28-14-20(26)23-10-7-15(2)8-11-23/h4-6,12,15H,1,7-11,13-14H2,2-3H3/b22-21-
InChIKeyBJHZCGJVTWICLE-DQRAZIAOSA-N
XLogP3.32
TPSA63.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
CID 3626688
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 4159387
N-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
CID 3689576
2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 5176137
methyl 2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 5007826
N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
CID 5225302
ethyl 2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 3411317
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
methyl 2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 4595850
ethyl 2-[6-methoxy-2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 4192311
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
CID 4164435
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide
CID 4687562

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide?
The IUPAC name of N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide (CID 5206464) is N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide.
What is the SMILES notation for N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide?
The canonical SMILES for N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide is C=CCn1/c(=N/C(=O)CSCC(=O)N2CCC(C)CC2)sc2cc(OC)ccc21.
What is the InChIKey of N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide?
The InChIKey is BJHZCGJVTWICLE-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H27N3O3S2/c1-4-9-24-17-6-5-16(27-3)12-18(17)29-21(24)22-19(25)13-28-14-20(26)23-10-7-15(2)8-11-23/h4-6,12,15H,1,7-11,13-14H2,2-3H3/b22-21-.
What are the key properties of N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide?
N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide has a molecular weight of 433.60 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide is sourced from PubChem (CID 5206464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).