2-(2-acetamido-1,3-benzothiazol-6-yl)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide

C20H28N4O2S — CID 92866128

IUPAC2-(2-acetamido-1,3-benzothiazol-6-yl)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide
SMILESCC(=O)Nc1nc2ccc(CC(=O)NCCCN3CCCC[C@@H]3C)cc2s1
InChIInChI=1S/C20H28N4O2S/c1-14-6-3-4-10-24(14)11-5-9-21-19(26)13-16-7-8-17-18(12-16)27-20(23-17)22-15(2)25/h7-8,12,14H,3-6,9-11,13H2,1-2H3,(H,21,26)(H,22,23,25)/t14-/m0/s1
InChIKeyMXDDNHQARQYQFT-AWEZNQCLSA-N
MW388.54 g/mol
LogP3.18
Rot. Bonds7

About 2-(2-acetamido-1,3-benzothiazol-6-yl)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide

2-(2-acetamido-1,3-benzothiazol-6-yl)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide (PubChem CID 92866128) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is 2-(2-acetamido-1,3-benzothiazol-6-yl)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide.

Molecular Properties

Compound Name2-(2-acetamido-1,3-benzothiazol-6-yl)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide
PubChem CID92866128
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name2-(2-acetamido-1,3-benzothiazol-6-yl)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide
SMILESCC(=O)Nc1nc2ccc(CC(=O)NCCCN3CCCC[C@@H]3C)cc2s1
InChIInChI=1S/C20H28N4O2S/c1-14-6-3-4-10-24(14)11-5-9-21-19(26)13-16-7-8-17-18(12-16)27-20(23-17)22-15(2)25/h7-8,12,14H,3-6,9-11,13H2,1-2H3,(H,21,26)(H,22,23,25)/t14-/m0/s1
InChIKeyMXDDNHQARQYQFT-AWEZNQCLSA-N
XLogP3.18
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-acetamido-1,3-benzothiazol-6-yl)-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]acetamide
CID 92866129
2-(4-methylpiperidin-1-yl)-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-benzothiazole-6-carboxamide
CID 20889684
N-(6-amino-1,3-benzothiazol-2-yl)-3-(2-methylpyrrolidin-1-yl)propanamide
CID 60974238
N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 60668475
N-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]benzamide
CID 85018800
ethyl 1-[2-(2-acetamido-1,3-benzothiazol-6-yl)acetyl]piperidine-4-carboxylate
CID 46289648
5-bromo-N-[2-[3-[(2R)-2-methylpiperidin-1-yl]propylamino]-2-oxoethyl]furan-2-carboxamide
CID 9472859
1-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3-[4-[[4-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 124924200
2-(2-acetamido-1,3-benzothiazol-6-yl)-N-(3,4-dimethylphenyl)acetamide
CID 46289672
2-amino-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-thiazole-4-carboxamide
CID 62794675
3,6-dichloro-N-[3-(2-methylpiperidin-1-yl)propyl]pyridine-2-carboxamide
CID 43080560
3,4-dichloro-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]benzamide
CID 9473209

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetamido-1,3-benzothiazol-6-yl)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide?
The IUPAC name of 2-(2-acetamido-1,3-benzothiazol-6-yl)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide (CID 92866128) is 2-(2-acetamido-1,3-benzothiazol-6-yl)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide.
What is the SMILES notation for 2-(2-acetamido-1,3-benzothiazol-6-yl)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide?
The canonical SMILES for 2-(2-acetamido-1,3-benzothiazol-6-yl)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide is CC(=O)Nc1nc2ccc(CC(=O)NCCCN3CCCC[C@@H]3C)cc2s1.
What is the InChIKey of 2-(2-acetamido-1,3-benzothiazol-6-yl)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide?
The InChIKey is MXDDNHQARQYQFT-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-14-6-3-4-10-24(14)11-5-9-21-19(26)13-16-7-8-17-18(12-16)27-20(23-17)22-15(2)25/h7-8,12,14H,3-6,9-11,13H2,1-2H3,(H,21,26)(H,22,23,25)/t14-/m0/s1.
What are the key properties of 2-(2-acetamido-1,3-benzothiazol-6-yl)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide?
2-(2-acetamido-1,3-benzothiazol-6-yl)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide has a molecular weight of 388.54 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetamido-1,3-benzothiazol-6-yl)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide is sourced from PubChem (CID 92866128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).