N-[2-[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]-2-oxoethyl]-4-tert-butylbenzamide

C23H27N3O2S — CID 112795505

IUPACN-[2-[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]-2-oxoethyl]-4-tert-butylbenzamide
SMILESCC(c1nc2ccccc2s1)N(C)C(=O)CNC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H27N3O2S/c1-15(22-25-18-8-6-7-9-19(18)29-22)26(5)20(27)14-24-21(28)16-10-12-17(13-11-16)23(2,3)4/h6-13,15H,14H2,1-5H3,(H,24,28)
InChIKeyAFCYHXDTZSCDNB-UHFFFAOYSA-N
MW409.56 g/mol
LogP4.54
Rot. Bonds5

About N-[2-[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]-2-oxoethyl]-4-tert-butylbenzamide

N-[2-[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]-2-oxoethyl]-4-tert-butylbenzamide (PubChem CID 112795505) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is N-[2-[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]-2-oxoethyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[2-[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]-2-oxoethyl]-4-tert-butylbenzamide
PubChem CID112795505
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC NameN-[2-[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]-2-oxoethyl]-4-tert-butylbenzamide
SMILESCC(c1nc2ccccc2s1)N(C)C(=O)CNC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H27N3O2S/c1-15(22-25-18-8-6-7-9-19(18)29-22)26(5)20(27)14-24-21(28)16-10-12-17(13-11-16)23(2,3)4/h6-13,15H,14H2,1-5H3,(H,24,28)
InChIKeyAFCYHXDTZSCDNB-UHFFFAOYSA-N
XLogP4.54
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 25489679
N-[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-3-chlorobenzamide
CID 9406307
N-[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]furan-2-carboxamide
CID 9406398
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[[(1S)-1-naphthalen-1-ylethyl]amino]acetamide
CID 8695388
N-[2-[1-(1-benzofuran-2-yl)ethyl-methylamino]-2-oxoethyl]-4-tert-butylbenzamide
CID 46550961
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N-methylacetamide
CID 8636530
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylnaphthalene-2-carboxamide
CID 8820294
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-naphthalen-1-ylacetamide
CID 9262345
4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylpentanamide;dihydrochloride
CID 120564311
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-methylphenyl)acetamide
CID 9469055
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]-N-methylacetamide
CID 9133988
ethyl N-[4-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylcarbamoyl]phenyl]carbamate
CID 9469564

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]-2-oxoethyl]-4-tert-butylbenzamide?
The IUPAC name of N-[2-[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]-2-oxoethyl]-4-tert-butylbenzamide (CID 112795505) is N-[2-[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]-2-oxoethyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[2-[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]-2-oxoethyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[2-[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]-2-oxoethyl]-4-tert-butylbenzamide is CC(c1nc2ccccc2s1)N(C)C(=O)CNC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[2-[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]-2-oxoethyl]-4-tert-butylbenzamide?
The InChIKey is AFCYHXDTZSCDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-15(22-25-18-8-6-7-9-19(18)29-22)26(5)20(27)14-24-21(28)16-10-12-17(13-11-16)23(2,3)4/h6-13,15H,14H2,1-5H3,(H,24,28).
What are the key properties of N-[2-[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]-2-oxoethyl]-4-tert-butylbenzamide?
N-[2-[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]-2-oxoethyl]-4-tert-butylbenzamide has a molecular weight of 409.56 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]-2-oxoethyl]-4-tert-butylbenzamide is sourced from PubChem (CID 112795505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).