[3-(methylamino)piperidin-1-yl]-[2-(2-phenylethyl)-1,3-thiazol-4-yl]methanone;dihydrochloride

C18H25Cl2N3OS — CID 119490541

IUPAC[3-(methylamino)piperidin-1-yl]-[2-(2-phenylethyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
SMILESCNC1CCCN(C(=O)c2csc(CCc3ccccc3)n2)C1.Cl.Cl
InChIInChI=1S/C18H23N3OS.2ClH/c1-19-15-8-5-11-21(12-15)18(22)16-13-23-17(20-16)10-9-14-6-3-2-4-7-14;;/h2-4,6-7,13,15,19H,5,8-12H2,1H3;2*1H
InChIKeyNWXLKNGYFXIWMR-UHFFFAOYSA-N
MW402.39 g/mol
LogP3.60
Rot. Bonds5

About [3-(methylamino)piperidin-1-yl]-[2-(2-phenylethyl)-1,3-thiazol-4-yl]methanone;dihydrochloride

[3-(methylamino)piperidin-1-yl]-[2-(2-phenylethyl)-1,3-thiazol-4-yl]methanone;dihydrochloride (PubChem CID 119490541) has the molecular formula C18H25Cl2N3OS and a molecular weight of 402.39 g/mol. Its IUPAC name is [3-(methylamino)piperidin-1-yl]-[2-(2-phenylethyl)-1,3-thiazol-4-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[3-(methylamino)piperidin-1-yl]-[2-(2-phenylethyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
PubChem CID119490541
Molecular FormulaC18H25Cl2N3OS
Molecular Weight402.39 g/mol
Exact Mass401.11
IUPAC Name[3-(methylamino)piperidin-1-yl]-[2-(2-phenylethyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
SMILESCNC1CCCN(C(=O)c2csc(CCc3ccccc3)n2)C1.Cl.Cl
InChIInChI=1S/C18H23N3OS.2ClH/c1-19-15-8-5-11-21(12-15)18(22)16-13-23-17(20-16)10-9-14-6-3-2-4-7-14;;/h2-4,6-7,13,15,19H,5,8-12H2,1H3;2*1H
InChIKeyNWXLKNGYFXIWMR-UHFFFAOYSA-N
XLogP3.60
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(1-aminoethyl)piperidin-1-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone
CID 119593496
[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone
CID 124575758
N-methyl-1-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]piperidin-3-amine;dihydrochloride
CID 119918423
(2R)-4-[2-(2-phenylethyl)-1,3-thiazole-4-carbonyl]morpholine-2-carboxylic acid
CID 129415652
[(3R)-3-(methylamino)piperidin-1-yl]-(2-pyridin-2-yl-1,3-thiazol-4-yl)methanone
CID 124574925
N-(2-aminoethyl)-1-(2-benzyl-1,3-thiazole-4-carbonyl)piperidine-3-carboxamide;dihydrochloride
CID 119479884
benzyl N-[1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]carbamate
CID 74240582
(2-benzyl-1,3-thiazol-4-yl)-[3-[methyl(2-pyridin-2-ylethyl)amino]piperidin-1-yl]methanone
CID 56701731
N-(1-methylpiperidin-4-yl)-2-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 56783188
[(3R)-3-aminopyrrolidin-1-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone
CID 119410019
[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;dihydrochloride
CID 119492881
[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119490176

Frequently Asked Questions

What is the IUPAC name of [3-(methylamino)piperidin-1-yl]-[2-(2-phenylethyl)-1,3-thiazol-4-yl]methanone;dihydrochloride?
The IUPAC name of [3-(methylamino)piperidin-1-yl]-[2-(2-phenylethyl)-1,3-thiazol-4-yl]methanone;dihydrochloride (CID 119490541) is [3-(methylamino)piperidin-1-yl]-[2-(2-phenylethyl)-1,3-thiazol-4-yl]methanone;dihydrochloride.
What is the SMILES notation for [3-(methylamino)piperidin-1-yl]-[2-(2-phenylethyl)-1,3-thiazol-4-yl]methanone;dihydrochloride?
The canonical SMILES for [3-(methylamino)piperidin-1-yl]-[2-(2-phenylethyl)-1,3-thiazol-4-yl]methanone;dihydrochloride is CNC1CCCN(C(=O)c2csc(CCc3ccccc3)n2)C1.Cl.Cl.
What is the InChIKey of [3-(methylamino)piperidin-1-yl]-[2-(2-phenylethyl)-1,3-thiazol-4-yl]methanone;dihydrochloride?
The InChIKey is NWXLKNGYFXIWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS.2ClH/c1-19-15-8-5-11-21(12-15)18(22)16-13-23-17(20-16)10-9-14-6-3-2-4-7-14;;/h2-4,6-7,13,15,19H,5,8-12H2,1H3;2*1H.
What are the key properties of [3-(methylamino)piperidin-1-yl]-[2-(2-phenylethyl)-1,3-thiazol-4-yl]methanone;dihydrochloride?
[3-(methylamino)piperidin-1-yl]-[2-(2-phenylethyl)-1,3-thiazol-4-yl]methanone;dihydrochloride has a molecular weight of 402.39 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylamino)piperidin-1-yl]-[2-(2-phenylethyl)-1,3-thiazol-4-yl]methanone;dihydrochloride is sourced from PubChem (CID 119490541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).