3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-N-piperidin-3-ylpropanamide;dihydrochloride

C22H27Cl2N3OS — CID 119426384

IUPAC3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-N-piperidin-3-ylpropanamide;dihydrochloride
SMILESCC(Cc1nc2ccccc2s1)(C(=O)NC1CCCNC1)c1ccccc1.Cl.Cl
InChIInChI=1S/C22H25N3OS.2ClH/c1-22(16-8-3-2-4-9-16,21(26)24-17-10-7-13-23-15-17)14-20-25-18-11-5-6-12-19(18)27-20;;/h2-6,8-9,11-12,17,23H,7,10,13-15H2,1H3,(H,24,26);2*1H
InChIKeyVDUNBCYRXOVOGI-UHFFFAOYSA-N
MW452.45 g/mol
LogP4.51
Rot. Bonds5

About 3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-N-piperidin-3-ylpropanamide;dihydrochloride

3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-N-piperidin-3-ylpropanamide;dihydrochloride (PubChem CID 119426384) has the molecular formula C22H27Cl2N3OS and a molecular weight of 452.45 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-N-piperidin-3-ylpropanamide;dihydrochloride.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-N-piperidin-3-ylpropanamide;dihydrochloride
PubChem CID119426384
Molecular FormulaC22H27Cl2N3OS
Molecular Weight452.45 g/mol
Exact Mass451.13
IUPAC Name3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-N-piperidin-3-ylpropanamide;dihydrochloride
SMILESCC(Cc1nc2ccccc2s1)(C(=O)NC1CCCNC1)c1ccccc1.Cl.Cl
InChIInChI=1S/C22H25N3OS.2ClH/c1-22(16-8-3-2-4-9-16,21(26)24-17-10-7-13-23-15-17)14-20-25-18-11-5-6-12-19(18)27-20;;/h2-6,8-9,11-12,17,23H,7,10,13-15H2,1H3,(H,24,26);2*1H
InChIKeyVDUNBCYRXOVOGI-UHFFFAOYSA-N
XLogP4.51
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-N-(piperidin-3-ylmethyl)propanamide
CID 119461907
N-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide;dihydrochloride
CID 119476435
N-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide
CID 119476436
tert-butyl 4-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]piperidine-1-carboxylate
CID 60560756
(2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid
CID 7129648
2-(1,3-benzothiazol-2-ylmethyl)-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid
CID 114900324
3-(1,3-benzothiazol-2-yl)-N-(2-hydroxyethyl)-2-methyl-2-phenylpropanamide
CID 110883737
N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide
CID 60617359
(2R)-2-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]propanoic acid
CID 119243708
3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-N-pyridin-4-ylpropanamide
CID 43072482
(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 32890787
N-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxamide;hydrochloride
CID 119269748

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-N-piperidin-3-ylpropanamide;dihydrochloride?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-N-piperidin-3-ylpropanamide;dihydrochloride (CID 119426384) is 3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-N-piperidin-3-ylpropanamide;dihydrochloride.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-N-piperidin-3-ylpropanamide;dihydrochloride?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-N-piperidin-3-ylpropanamide;dihydrochloride is CC(Cc1nc2ccccc2s1)(C(=O)NC1CCCNC1)c1ccccc1.Cl.Cl.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-N-piperidin-3-ylpropanamide;dihydrochloride?
The InChIKey is VDUNBCYRXOVOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS.2ClH/c1-22(16-8-3-2-4-9-16,21(26)24-17-10-7-13-23-15-17)14-20-25-18-11-5-6-12-19(18)27-20;;/h2-6,8-9,11-12,17,23H,7,10,13-15H2,1H3,(H,24,26);2*1H.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-N-piperidin-3-ylpropanamide;dihydrochloride?
3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-N-piperidin-3-ylpropanamide;dihydrochloride has a molecular weight of 452.45 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-N-piperidin-3-ylpropanamide;dihydrochloride is sourced from PubChem (CID 119426384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).