2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide

C21H26N4O4S2 — CID 3450772

IUPAC2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC=CCn1/c(=N/C(=O)CSCC(=O)N2CC(C)CC(C)C2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C21H26N4O4S2/c1-4-7-24-17-6-5-16(25(28)29)9-18(17)31-21(24)22-19(26)12-30-13-20(27)23-10-14(2)8-15(3)11-23/h4-6,9,14-15H,1,7-8,10-13H2,2-3H3/b22-21-
InChIKeyAKPWFOAVMVGGNG-DQRAZIAOSA-N
MW462.60 g/mol
LogP3.46
Rot. Bonds7

About 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide

2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 3450772) has the molecular formula C21H26N4O4S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID3450772
Molecular FormulaC21H26N4O4S2
Molecular Weight462.60 g/mol
Exact Mass462.14
IUPAC Name2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC=CCn1/c(=N/C(=O)CSCC(=O)N2CC(C)CC(C)C2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C21H26N4O4S2/c1-4-7-24-17-6-5-16(25(28)29)9-18(17)31-21(24)22-19(26)12-30-13-20(27)23-10-14(2)8-15(3)11-23/h4-6,9,14-15H,1,7-8,10-13H2,2-3H3/b22-21-
InChIKeyAKPWFOAVMVGGNG-DQRAZIAOSA-N
XLogP3.46
TPSA97.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-benzylsulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 42523508
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-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
CID 5206464
2-(4-methylphenyl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43944856
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
N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
CID 4058730
ethyl 2-[2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylacetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 4298949
2-(4-methylsulfonylphenyl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41126809
ethyl 2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 3411317
N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetamide
CID 43942566
2-(4-methoxyphenoxy)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43943061
methyl 2-[[2-[2-[(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4047592

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of 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) is 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide is C=CCn1/c(=N/C(=O)CSCC(=O)N2CC(C)CC(C)C2)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is AKPWFOAVMVGGNG-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H26N4O4S2/c1-4-7-24-17-6-5-16(25(28)29)9-18(17)31-21(24)22-19(26)12-30-13-20(27)23-10-14(2)8-15(3)11-23/h4-6,9,14-15H,1,7-8,10-13H2,2-3H3/b22-21-.
What are the key properties of 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 462.60 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 3450772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).