3-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide

C22H25N3O2S — CID 40715061

IUPAC3-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide
SMILESCc1cc(C)c(NC(=O)CN(C)C(=O)CCc2nc3ccccc3s2)c(C)c1
InChIInChI=1S/C22H25N3O2S/c1-14-11-15(2)22(16(3)12-14)24-19(26)13-25(4)21(27)10-9-20-23-17-7-5-6-8-18(17)28-20/h5-8,11-12H,9-10,13H2,1-4H3,(H,24,26)
InChIKeyLYINZARYWJFPPC-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.25
Rot. Bonds6

About 3-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide

3-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide (PubChem CID 40715061) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide
PubChem CID40715061
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide
SMILESCc1cc(C)c(NC(=O)CN(C)C(=O)CCc2nc3ccccc3s2)c(C)c1
InChIInChI=1S/C22H25N3O2S/c1-14-11-15(2)22(16(3)12-14)24-19(26)13-25(4)21(27)10-9-20-23-17-7-5-6-8-18(17)28-20/h5-8,11-12H,9-10,13H2,1-4H3,(H,24,26)
InChIKeyLYINZARYWJFPPC-UHFFFAOYSA-N
XLogP4.25
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide with MolForge

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Related Compounds

4-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide
CID 9219216
3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylpropanamide
CID 27807442
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 41464203
5-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]thiophene-2-carboxamide
CID 31177672
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 23736679
3-(1,3-benzothiazol-2-yl)-N-(6-methyl-2-pyridinyl)propanamide
CID 18107216
3-(3,5-dimethoxyphenyl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide
CID 9093129
N-methyl-2-naphthalen-1-yl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide
CID 8752580
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2438132
3-(1,3-benzothiazol-2-yl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]propanamide
CID 32567705
3-(1,3-benzothiazol-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 24535645
3-(1,3-benzothiazol-2-yl)-N-[4-(dimethylamino)phenyl]propanamide
CID 17459361

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide (CID 40715061) is 3-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide is Cc1cc(C)c(NC(=O)CN(C)C(=O)CCc2nc3ccccc3s2)c(C)c1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide?
The InChIKey is LYINZARYWJFPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-14-11-15(2)22(16(3)12-14)24-19(26)13-25(4)21(27)10-9-20-23-17-7-5-6-8-18(17)28-20/h5-8,11-12H,9-10,13H2,1-4H3,(H,24,26).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide?
3-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide has a molecular weight of 395.53 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide is sourced from PubChem (CID 40715061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).