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

C23H27N3O2S — CID 9219216

IUPAC4-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide
SMILESCc1cc(C)c(NC(=O)CN(C)C(=O)CCCc2nc3ccccc3s2)c(C)c1
InChIInChI=1S/C23H27N3O2S/c1-15-12-16(2)23(17(3)13-15)25-20(27)14-26(4)22(28)11-7-10-21-24-18-8-5-6-9-19(18)29-21/h5-6,8-9,12-13H,7,10-11,14H2,1-4H3,(H,25,27)
InChIKeyIUKDDAPQCLRXKV-UHFFFAOYSA-N
MW409.56 g/mol
LogP4.64
Rot. Bonds7

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

4-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide (PubChem CID 9219216) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide
PubChem CID9219216
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide
SMILESCc1cc(C)c(NC(=O)CN(C)C(=O)CCCc2nc3ccccc3s2)c(C)c1
InChIInChI=1S/C23H27N3O2S/c1-15-12-16(2)23(17(3)13-15)25-20(27)14-26(4)22(28)11-7-10-21-24-18-8-5-6-9-19(18)29-21/h5-6,8-9,12-13H,7,10-11,14H2,1-4H3,(H,25,27)
InChIKeyIUKDDAPQCLRXKV-UHFFFAOYSA-N
XLogP4.64
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide
CID 40715061
3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylpropanamide
CID 27807442
5-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]thiophene-2-carboxamide
CID 31177672
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 41464203
N-(3-amino-2,2-dimethylpropyl)-4-(1,3-benzothiazol-2-yl)-N-methylbutanamide
CID 119656653
5-(1,3-benzothiazol-2-yl)-N-(2,5-dimethylphenyl)pentanamide
CID 40710369
4-(1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-N-methylbutanamide
CID 112761133
4-(1,3-benzothiazol-2-yl)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]butanamide
CID 8896882
5-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)pentanamide
CID 9039379
4-(1,3-benzothiazol-2-yl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide
CID 51157146
N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-N',N'-dipropylpentanediamide
CID 56540496
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[(2,4-dimethylphenyl)methyl-methylamino]acetamide
CID 18088511

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide (CID 9219216) is 4-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide is Cc1cc(C)c(NC(=O)CN(C)C(=O)CCCc2nc3ccccc3s2)c(C)c1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide?
The InChIKey is IUKDDAPQCLRXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-15-12-16(2)23(17(3)13-15)25-20(27)14-26(4)22(28)11-7-10-21-24-18-8-5-6-9-19(18)29-21/h5-6,8-9,12-13H,7,10-11,14H2,1-4H3,(H,25,27).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide?
4-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide has a molecular weight of 409.56 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide is sourced from PubChem (CID 9219216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).