2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)acetamide

C21H29N3O2S2 — CID 7141219

IUPAC2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESCCn1/c(=N/C(=O)CSCC(=O)N2C[C@@H](C)C[C@H](C)C2)sc2cc(C)ccc21
InChIInChI=1S/C21H29N3O2S2/c1-5-24-17-7-6-14(2)9-18(17)28-21(24)22-19(25)12-27-13-20(26)23-10-15(3)8-16(4)11-23/h6-7,9,15-16H,5,8,10-13H2,1-4H3/b22-21-/t15-,16-/m0/s1
InChIKeyMDMLNBQQXNAQNC-QRULDUIQSA-N
MW419.62 g/mol
LogP3.70
Rot. Bonds5

About 2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)acetamide

2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 7141219) has the molecular formula C21H29N3O2S2 and a molecular weight of 419.62 g/mol. Its IUPAC name is 2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID7141219
Molecular FormulaC21H29N3O2S2
Molecular Weight419.62 g/mol
Exact Mass419.17
IUPAC Name2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESCCn1/c(=N/C(=O)CSCC(=O)N2C[C@@H](C)C[C@H](C)C2)sc2cc(C)ccc21
InChIInChI=1S/C21H29N3O2S2/c1-5-24-17-7-6-14(2)9-18(17)28-21(24)22-19(25)12-27-13-20(26)23-10-15(3)8-16(4)11-23/h6-7,9,15-16H,5,8,10-13H2,1-4H3/b22-21-/t15-,16-/m0/s1
InChIKeyMDMLNBQQXNAQNC-QRULDUIQSA-N
XLogP3.70
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.62
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)acetamide 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

N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
CID 4058730
ethyl 2-[6-chloro-2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 4577655
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-[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-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 4608479
N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide
CID 5053192
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
N,N'-bis(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)nonanediamide
CID 4051538
methyl 3-ethyl-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate
CID 3662457
N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide
CID 3288196
N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide
CID 4161058

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of 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) is 2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)acetamide is CCn1/c(=N/C(=O)CSCC(=O)N2C[C@@H](C)C[C@H](C)C2)sc2cc(C)ccc21.
What is the InChIKey of 2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is MDMLNBQQXNAQNC-QRULDUIQSA-N. The full InChI is InChI=1S/C21H29N3O2S2/c1-5-24-17-7-6-14(2)9-18(17)28-21(24)22-19(25)12-27-13-20(26)23-10-15(3)8-16(4)11-23/h6-7,9,15-16H,5,8,10-13H2,1-4H3/b22-21-/t15-,16-/m0/s1.
What are the key properties of 2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)acetamide?
2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 419.62 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 7141219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).