N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide

C20H23N3O2S2 — CID 5053192

IUPACN-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide
SMILESC#CCn1/c(=N/C(=O)CSCC(=O)N2CCCCC2)sc2cc(C)ccc21
InChIInChI=1S/C20H23N3O2S2/c1-3-9-23-16-8-7-15(2)12-17(16)27-20(23)21-18(24)13-26-14-19(25)22-10-5-4-6-11-22/h1,7-8,12H,4-6,9-11,13-14H2,2H3/b21-20-
InChIKeyMKGYAHPJBITQSB-MRCUWXFGSA-N
MW401.56 g/mol
LogP2.82
Rot. Bonds5

About N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide

N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide (PubChem CID 5053192) has the molecular formula C20H23N3O2S2 and a molecular weight of 401.56 g/mol. Its IUPAC name is N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide.

Molecular Properties

Compound NameN-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide
PubChem CID5053192
Molecular FormulaC20H23N3O2S2
Molecular Weight401.56 g/mol
Exact Mass401.12
IUPAC NameN-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide
SMILESC#CCn1/c(=N/C(=O)CSCC(=O)N2CCCCC2)sc2cc(C)ccc21
InChIInChI=1S/C20H23N3O2S2/c1-3-9-23-16-8-7-15(2)12-17(16)27-20(23)21-18(24)13-26-14-19(25)22-10-5-4-6-11-22/h1,7-8,12H,4-6,9-11,13-14H2,2H3/b21-20-
InChIKeyMKGYAHPJBITQSB-MRCUWXFGSA-N
XLogP2.82
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide
CID 4581047
N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide
CID 3288196
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-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 3543697
ethyl 2-[6-bromo-2-[2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 4190540
N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetamide
CID 3599142
2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 5176137
2-(2,5-dimethylphenyl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41342685
ethyl 2-[2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylacetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 4298949
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 4159387
ethyl 2-[2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 4169276
N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
CID 5084826

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide?
The IUPAC name of N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide (CID 5053192) is N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide.
What is the SMILES notation for N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide?
The canonical SMILES for N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide is C#CCn1/c(=N/C(=O)CSCC(=O)N2CCCCC2)sc2cc(C)ccc21.
What is the InChIKey of N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide?
The InChIKey is MKGYAHPJBITQSB-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H23N3O2S2/c1-3-9-23-16-8-7-15(2)12-17(16)27-20(23)21-18(24)13-26-14-19(25)22-10-5-4-6-11-22/h1,7-8,12H,4-6,9-11,13-14H2,2H3/b21-20-.
What are the key properties of N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide?
N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide has a molecular weight of 401.56 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide is sourced from PubChem (CID 5053192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).