[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate

C22H23N3O4S — CID 41464203

IUPAC[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESCc1ccc(NC(=O)CN(C)C(=O)COC(=O)CCc2nc3ccccc3s2)cc1
InChIInChI=1S/C22H23N3O4S/c1-15-7-9-16(10-8-15)23-19(26)13-25(2)21(27)14-29-22(28)12-11-20-24-17-5-3-4-6-18(17)30-20/h3-10H,11-14H2,1-2H3,(H,23,26)
InChIKeyVBZJUMMAQMZCEY-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.18
Rot. Bonds8

About [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate

[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate (PubChem CID 41464203) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate.

Molecular Properties

Compound Name[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
PubChem CID41464203
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESCc1ccc(NC(=O)CN(C)C(=O)COC(=O)CCc2nc3ccccc3s2)cc1
InChIInChI=1S/C22H23N3O4S/c1-15-7-9-16(10-8-15)23-19(26)13-25(2)21(27)14-29-22(28)12-11-20-24-17-5-3-4-6-18(17)30-20/h3-10H,11-14H2,1-2H3,(H,23,26)
InChIKeyVBZJUMMAQMZCEY-UHFFFAOYSA-N
XLogP3.18
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N-[4-(4-methylphenoxy)phenyl]propanamide
CID 7980639
[2-(4-bromoanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2433197
3-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide
CID 40715061
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2432476
[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 8907407
3-(1,3-benzothiazol-2-yl)-N-[4-(dimethylamino)phenyl]propanamide
CID 17459361
3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylpropanamide
CID 27807442
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846923
4-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide
CID 9219216
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 41464695
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2360510
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 23736679

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The IUPAC name of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate (CID 41464203) is [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate.
What is the SMILES notation for [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The canonical SMILES for [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate is Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)CCc2nc3ccccc3s2)cc1.
What is the InChIKey of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The InChIKey is VBZJUMMAQMZCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-15-7-9-16(10-8-15)23-19(26)13-25(2)21(27)14-29-22(28)12-11-20-24-17-5-3-4-6-18(17)30-20/h3-10H,11-14H2,1-2H3,(H,23,26).
What are the key properties of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate has a molecular weight of 425.51 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate is sourced from PubChem (CID 41464203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).