[4-(1-aminoethyl)piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride

C18H25Cl2N3OS — CID 119516712

IUPAC[4-(1-aminoethyl)piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride
SMILESCc1nc(-c2ccccc2)c(C(=O)N2CCC(C(C)N)CC2)s1.Cl.Cl
InChIInChI=1S/C18H23N3OS.2ClH/c1-12(19)14-8-10-21(11-9-14)18(22)17-16(20-13(2)23-17)15-6-4-3-5-7-15;;/h3-7,12,14H,8-11,19H2,1-2H3;2*1H
InChIKeyOYCVNHPCBSZPPN-UHFFFAOYSA-N
MW402.39 g/mol
LogP4.16
Rot. Bonds3

About [4-(1-aminoethyl)piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride

[4-(1-aminoethyl)piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride (PubChem CID 119516712) has the molecular formula C18H25Cl2N3OS and a molecular weight of 402.39 g/mol. Its IUPAC name is [4-(1-aminoethyl)piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[4-(1-aminoethyl)piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride
PubChem CID119516712
Molecular FormulaC18H25Cl2N3OS
Molecular Weight402.39 g/mol
Exact Mass401.11
IUPAC Name[4-(1-aminoethyl)piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride
SMILESCc1nc(-c2ccccc2)c(C(=O)N2CCC(C(C)N)CC2)s1.Cl.Cl
InChIInChI=1S/C18H23N3OS.2ClH/c1-12(19)14-8-10-21(11-9-14)18(22)17-16(20-13(2)23-17)15-6-4-3-5-7-15;;/h3-7,12,14H,8-11,19H2,1-2H3;2*1H
InChIKeyOYCVNHPCBSZPPN-UHFFFAOYSA-N
XLogP4.16
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methyl-4-phenyl-1,3-thiazol-5-yl)-pyrrolidin-1-ylmethanone
CID 24638936
(3R)-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid
CID 99821823
(4-benzylpiperazin-1-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone
CID 9071369
[4-(1-aminoethyl)piperidin-1-yl]-(2-methyl-6-phenyl-3-pyridinyl)methanone
CID 119518663
[4-(1-aminoethyl)piperidin-1-yl]-(2-phenyl-1,3-oxazol-4-yl)methanone;hydrochloride
CID 119520922
N-(1-cyclopropylethyl)-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
CID 17466495
[4-(1-aminoethyl)piperidin-1-yl]-[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]methanone;hydrochloride
CID 119517892
(6-hydroxy-1,4-oxazepan-4-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone
CID 70709910
[4-(1-aminoethyl)piperidin-1-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 119519108
(4-benzyl-1,4-diazepan-1-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone
CID 30545018
3-fluoro-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 120688243
[4-(1-aminoethyl)piperidin-1-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone
CID 119517324

Frequently Asked Questions

What is the IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride?
The IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride (CID 119516712) is [4-(1-aminoethyl)piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride.
What is the SMILES notation for [4-(1-aminoethyl)piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride?
The canonical SMILES for [4-(1-aminoethyl)piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride is Cc1nc(-c2ccccc2)c(C(=O)N2CCC(C(C)N)CC2)s1.Cl.Cl.
What is the InChIKey of [4-(1-aminoethyl)piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride?
The InChIKey is OYCVNHPCBSZPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS.2ClH/c1-12(19)14-8-10-21(11-9-14)18(22)17-16(20-13(2)23-17)15-6-4-3-5-7-15;;/h3-7,12,14H,8-11,19H2,1-2H3;2*1H.
What are the key properties of [4-(1-aminoethyl)piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride?
[4-(1-aminoethyl)piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride has a molecular weight of 402.39 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-aminoethyl)piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride is sourced from PubChem (CID 119516712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).