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

C19H27N4O2S+ — CID 9136034

IUPAC2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CNC(=O)C[NH+]1CCCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C19H26N4O2S/c1-13(2)21-17(24)11-20-18(25)12-23-10-6-5-8-15(23)19-22-14-7-3-4-9-16(14)26-19/h3-4,7,9,13,15H,5-6,8,10-12H2,1-2H3,(H,20,25)(H,21,24)/p+1/t15-/m0/s1
InChIKeyYDKLFQWIKDYDPP-HNNXBMFYSA-O
MW375.52 g/mol
LogP1.05
Rot. Bonds6

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

2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]-N-propan-2-ylacetamide (PubChem CID 9136034) has the molecular formula C19H27N4O2S+ and a molecular weight of 375.52 g/mol. Its IUPAC name is 2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]-N-propan-2-ylacetamide
PubChem CID9136034
Molecular FormulaC19H27N4O2S+
Molecular Weight375.52 g/mol
Exact Mass375.18
IUPAC Name2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CNC(=O)C[NH+]1CCCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C19H26N4O2S/c1-13(2)21-17(24)11-20-18(25)12-23-10-6-5-8-15(23)19-22-14-7-3-4-9-16(14)26-19/h3-4,7,9,13,15H,5-6,8,10-12H2,1-2H3,(H,20,25)(H,21,24)/p+1/t15-/m0/s1
InChIKeyYDKLFQWIKDYDPP-HNNXBMFYSA-O
XLogP1.05
TPSA75.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-methylpropyl)acetamide
CID 9135403
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-phenylacetamide
CID 9134917
methyl 4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]butanoate
CID 9135960
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 9135161
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(1R)-1-(2,4-difluorophenyl)ethyl]acetamide
CID 11937009
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2-phenylethyl)acetamide
CID 9033642
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-chlorophenyl)acetamide
CID 9135029
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(4-chlorophenyl)acetamide
CID 9135203
methyl 4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate
CID 9135184
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 11928129
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide
CID 9033137
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(4-cyanophenyl)acetamide
CID 9135254

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]-N-propan-2-ylacetamide?
The IUPAC name of 2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]-N-propan-2-ylacetamide (CID 9136034) is 2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]-N-propan-2-ylacetamide is CC(C)NC(=O)CNC(=O)C[NH+]1CCCC[C@H]1c1nc2ccccc2s1.
What is the InChIKey of 2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]-N-propan-2-ylacetamide?
The InChIKey is YDKLFQWIKDYDPP-HNNXBMFYSA-O. The full InChI is InChI=1S/C19H26N4O2S/c1-13(2)21-17(24)11-20-18(25)12-23-10-6-5-8-15(23)19-22-14-7-3-4-9-16(14)26-19/h3-4,7,9,13,15H,5-6,8,10-12H2,1-2H3,(H,20,25)(H,21,24)/p+1/t15-/m0/s1.
What are the key properties of 2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]-N-propan-2-ylacetamide?
2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]-N-propan-2-ylacetamide has a molecular weight of 375.52 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]-N-propan-2-ylacetamide is sourced from PubChem (CID 9136034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).