(3S)-1-acetyl-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpiperidine-3-carboxamide

C17H21N3O2S — CID 9394280

IUPAC(3S)-1-acetyl-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpiperidine-3-carboxamide
SMILESCC(=O)N1CCC[C@H](C(=O)N(C)Cc2nc3ccccc3s2)C1
InChIInChI=1S/C17H21N3O2S/c1-12(21)20-9-5-6-13(10-20)17(22)19(2)11-16-18-14-7-3-4-8-15(14)23-16/h3-4,7-8,13H,5-6,9-11H2,1-2H3/t13-/m0/s1
InChIKeyVLCYQCNMXNCFPF-ZDUSSCGKSA-N
MW331.44 g/mol
LogP2.51
Rot. Bonds3

About (3S)-1-acetyl-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpiperidine-3-carboxamide

(3S)-1-acetyl-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpiperidine-3-carboxamide (PubChem CID 9394280) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is (3S)-1-acetyl-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-acetyl-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpiperidine-3-carboxamide
PubChem CID9394280
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name(3S)-1-acetyl-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpiperidine-3-carboxamide
SMILESCC(=O)N1CCC[C@H](C(=O)N(C)Cc2nc3ccccc3s2)C1
InChIInChI=1S/C17H21N3O2S/c1-12(21)20-9-5-6-13(10-20)17(22)19(2)11-16-18-14-7-3-4-8-15(14)23-16/h3-4,7-8,13H,5-6,9-11H2,1-2H3/t13-/m0/s1
InChIKeyVLCYQCNMXNCFPF-ZDUSSCGKSA-N
XLogP2.51
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60666090
N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 53498759
(3S)-N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 94097425
N-(1,3-benzothiazol-2-ylmethyl)-1-(2,2-dimethylpropanoyl)-N-methylpiperidine-4-carboxamide
CID 18117670
3-amino-N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclohexane-1-carboxamide
CID 63042696
1-acetyl-N-benzyl-N-methylpiperidine-3-carboxamide
CID 110686080
(3S)-1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-3-carboxamide
CID 8545686
(2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpyrrolidine-2-carboxamide
CID 103813341
2-amino-N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclopentane-1-carboxamide
CID 64824365
(2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpyrrolidine-2-carboxamide;dihydrochloride
CID 119835338
tert-butyl (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 39966571
N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
CID 112830366

Frequently Asked Questions

What is the IUPAC name of (3S)-1-acetyl-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-acetyl-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpiperidine-3-carboxamide (CID 9394280) is (3S)-1-acetyl-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-acetyl-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-acetyl-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpiperidine-3-carboxamide is CC(=O)N1CCC[C@H](C(=O)N(C)Cc2nc3ccccc3s2)C1.
What is the InChIKey of (3S)-1-acetyl-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpiperidine-3-carboxamide?
The InChIKey is VLCYQCNMXNCFPF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-12(21)20-9-5-6-13(10-20)17(22)19(2)11-16-18-14-7-3-4-8-15(14)23-16/h3-4,7-8,13H,5-6,9-11H2,1-2H3/t13-/m0/s1.
What are the key properties of (3S)-1-acetyl-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpiperidine-3-carboxamide?
(3S)-1-acetyl-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpiperidine-3-carboxamide has a molecular weight of 331.44 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-acetyl-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 9394280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).