3-[[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]amino]-N-ethylbenzamide

C23H26N4O2S — CID 8679962

IUPAC3-[[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]amino]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(NC(=O)CN2CCC[C@H](c3nc4ccccc4s3)C2)c1
InChIInChI=1S/C23H26N4O2S/c1-2-24-22(29)16-7-5-9-18(13-16)25-21(28)15-27-12-6-8-17(14-27)23-26-19-10-3-4-11-20(19)30-23/h3-5,7,9-11,13,17H,2,6,8,12,14-15H2,1H3,(H,24,29)(H,25,28)/t17-/m0/s1
InChIKeyLNBJEQHXLMNADI-KRWDZBQOSA-N
MW422.55 g/mol
LogP3.86
Rot. Bonds6

About 3-[[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]amino]-N-ethylbenzamide

3-[[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]amino]-N-ethylbenzamide (PubChem CID 8679962) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 3-[[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]amino]-N-ethylbenzamide.

Molecular Properties

Compound Name3-[[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]amino]-N-ethylbenzamide
PubChem CID8679962
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name3-[[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]amino]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(NC(=O)CN2CCC[C@H](c3nc4ccccc4s3)C2)c1
InChIInChI=1S/C23H26N4O2S/c1-2-24-22(29)16-7-5-9-18(13-16)25-21(28)15-27-12-6-8-17(14-27)23-26-19-10-3-4-11-20(19)30-23/h3-5,7,9-11,13,17H,2,6,8,12,14-15H2,1H3,(H,24,29)(H,25,28)/t17-/m0/s1
InChIKeyLNBJEQHXLMNADI-KRWDZBQOSA-N
XLogP3.86
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 9388719
N-(4-acetylphenyl)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide
CID 9389184
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(ethylcarbamoyl)acetamide
CID 9388195
N-(3-acetylphenyl)-2-[3-(1,3-benzothiazol-2-yl)azetidin-1-yl]acetamide
CID 71854602
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 9389196
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-chloro-4-cyanophenyl)acetamide
CID 9377990
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 9377874
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 9389340
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 9388707
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-ethylphenyl)acetamide
CID 9337529
methyl 3-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]benzoate
CID 29133366
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-methylbutyl)acetamide
CID 9389521

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]amino]-N-ethylbenzamide?
The IUPAC name of 3-[[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]amino]-N-ethylbenzamide (CID 8679962) is 3-[[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]amino]-N-ethylbenzamide.
What is the SMILES notation for 3-[[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]amino]-N-ethylbenzamide?
The canonical SMILES for 3-[[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]amino]-N-ethylbenzamide is CCNC(=O)c1cccc(NC(=O)CN2CCC[C@H](c3nc4ccccc4s3)C2)c1.
What is the InChIKey of 3-[[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]amino]-N-ethylbenzamide?
The InChIKey is LNBJEQHXLMNADI-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-2-24-22(29)16-7-5-9-18(13-16)25-21(28)15-27-12-6-8-17(14-27)23-26-19-10-3-4-11-20(19)30-23/h3-5,7,9-11,13,17H,2,6,8,12,14-15H2,1H3,(H,24,29)(H,25,28)/t17-/m0/s1.
What are the key properties of 3-[[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]amino]-N-ethylbenzamide?
3-[[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]amino]-N-ethylbenzamide has a molecular weight of 422.55 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]amino]-N-ethylbenzamide is sourced from PubChem (CID 8679962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).