3-[[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetyl]amino]-N,N-diethylbenzamide

C23H28N4O2S — CID 8805097

IUPAC3-[[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetyl]amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cccc(NC(=O)CN(C)[C@@H](C)c2nc3ccccc3s2)c1
InChIInChI=1S/C23H28N4O2S/c1-5-27(6-2)23(29)17-10-9-11-18(14-17)24-21(28)15-26(4)16(3)22-25-19-12-7-8-13-20(19)30-22/h7-14,16H,5-6,15H2,1-4H3,(H,24,28)/t16-/m0/s1
InChIKeyAFBFFGLENNUIQW-INIZCTEOSA-N
MW424.57 g/mol
LogP4.41
Rot. Bonds8

About 3-[[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetyl]amino]-N,N-diethylbenzamide

3-[[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetyl]amino]-N,N-diethylbenzamide (PubChem CID 8805097) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 3-[[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetyl]amino]-N,N-diethylbenzamide.

Molecular Properties

Compound Name3-[[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetyl]amino]-N,N-diethylbenzamide
PubChem CID8805097
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name3-[[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetyl]amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cccc(NC(=O)CN(C)[C@@H](C)c2nc3ccccc3s2)c1
InChIInChI=1S/C23H28N4O2S/c1-5-27(6-2)23(29)17-10-9-11-18(14-17)24-21(28)15-26(4)16(3)22-25-19-12-7-8-13-20(19)30-22/h7-14,16H,5-6,15H2,1-4H3,(H,24,28)/t16-/m0/s1
InChIKeyAFBFFGLENNUIQW-INIZCTEOSA-N
XLogP4.41
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-bromophenyl)acetamide
CID 9047455
N-(3-acetamidophenyl)-2-[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]acetamide
CID 17432999
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-ethylphenyl)acetamide
CID 9047840
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-methylphenyl)acetamide
CID 9047412
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-chlorophenyl)acetamide
CID 9047334
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-cyanophenyl)acetamide
CID 9047529
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-nitrophenyl)acetamide
CID 9047772
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(4-ethylphenyl)acetamide
CID 9047360
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(4-propan-2-ylphenyl)acetamide
CID 9047383
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3,4-dimethoxyphenyl)acetamide
CID 9047691
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 9047521
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 9047863

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetyl]amino]-N,N-diethylbenzamide?
The IUPAC name of 3-[[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetyl]amino]-N,N-diethylbenzamide (CID 8805097) is 3-[[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetyl]amino]-N,N-diethylbenzamide.
What is the SMILES notation for 3-[[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetyl]amino]-N,N-diethylbenzamide?
The canonical SMILES for 3-[[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetyl]amino]-N,N-diethylbenzamide is CCN(CC)C(=O)c1cccc(NC(=O)CN(C)[C@@H](C)c2nc3ccccc3s2)c1.
What is the InChIKey of 3-[[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetyl]amino]-N,N-diethylbenzamide?
The InChIKey is AFBFFGLENNUIQW-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-5-27(6-2)23(29)17-10-9-11-18(14-17)24-21(28)15-26(4)16(3)22-25-19-12-7-8-13-20(19)30-22/h7-14,16H,5-6,15H2,1-4H3,(H,24,28)/t16-/m0/s1.
What are the key properties of 3-[[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetyl]amino]-N,N-diethylbenzamide?
3-[[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetyl]amino]-N,N-diethylbenzamide has a molecular weight of 424.57 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetyl]amino]-N,N-diethylbenzamide is sourced from PubChem (CID 8805097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).