[2-(1-aminoethyl)piperidin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone;dihydrochloride

C17H26Cl2N4OS — CID 119436699

IUPAC[2-(1-aminoethyl)piperidin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone;dihydrochloride
SMILESCc1cc(C(=O)N2CCCCC2C(C)N)c(C)n1-c1nccs1.Cl.Cl
InChIInChI=1S/C17H24N4OS.2ClH/c1-11-10-14(13(3)21(11)17-19-7-9-23-17)16(22)20-8-5-4-6-15(20)12(2)18;;/h7,9-10,12,15H,4-6,8,18H2,1-3H3;2*1H
InChIKeyYQQXBLNNVRQBEH-UHFFFAOYSA-N
MW405.40 g/mol
LogP3.74
Rot. Bonds3

About [2-(1-aminoethyl)piperidin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone;dihydrochloride

[2-(1-aminoethyl)piperidin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone;dihydrochloride (PubChem CID 119436699) has the molecular formula C17H26Cl2N4OS and a molecular weight of 405.40 g/mol. Its IUPAC name is [2-(1-aminoethyl)piperidin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[2-(1-aminoethyl)piperidin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone;dihydrochloride
PubChem CID119436699
Molecular FormulaC17H26Cl2N4OS
Molecular Weight405.40 g/mol
Exact Mass404.12
IUPAC Name[2-(1-aminoethyl)piperidin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone;dihydrochloride
SMILESCc1cc(C(=O)N2CCCCC2C(C)N)c(C)n1-c1nccs1.Cl.Cl
InChIInChI=1S/C17H24N4OS.2ClH/c1-11-10-14(13(3)21(11)17-19-7-9-23-17)16(22)20-8-5-4-6-15(20)12(2)18;;/h7,9-10,12,15H,4-6,8,18H2,1-3H3;2*1H
InChIKeyYQQXBLNNVRQBEH-UHFFFAOYSA-N
XLogP3.74
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(aminomethyl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone;dihydrochloride
CID 119633469
(2R)-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperidine-2-carboxylic acid
CID 99639870
(4-aminopiperidin-1-yl)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone;dihydrochloride
CID 119375646
(3-aminopiperidin-1-yl)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone
CID 119380340
[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone
CID 124686397
[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(3-methylmorpholin-4-yl)methanone
CID 78896744
[3-(aminomethyl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone
CID 119486018
1-cyclopropylethyl 2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylate
CID 86889931
[1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 78881427
N-(2-aminoethyl)-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperidine-3-carboxamide;dihydrochloride
CID 119481434
[2-(1-aminoethyl)piperidin-1-yl]-(3-methylthiophen-2-yl)methanone;hydrochloride
CID 119434857
[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119545631

Frequently Asked Questions

What is the IUPAC name of [2-(1-aminoethyl)piperidin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone;dihydrochloride?
The IUPAC name of [2-(1-aminoethyl)piperidin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone;dihydrochloride (CID 119436699) is [2-(1-aminoethyl)piperidin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone;dihydrochloride.
What is the SMILES notation for [2-(1-aminoethyl)piperidin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone;dihydrochloride?
The canonical SMILES for [2-(1-aminoethyl)piperidin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone;dihydrochloride is Cc1cc(C(=O)N2CCCCC2C(C)N)c(C)n1-c1nccs1.Cl.Cl.
What is the InChIKey of [2-(1-aminoethyl)piperidin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone;dihydrochloride?
The InChIKey is YQQXBLNNVRQBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS.2ClH/c1-11-10-14(13(3)21(11)17-19-7-9-23-17)16(22)20-8-5-4-6-15(20)12(2)18;;/h7,9-10,12,15H,4-6,8,18H2,1-3H3;2*1H.
What are the key properties of [2-(1-aminoethyl)piperidin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone;dihydrochloride?
[2-(1-aminoethyl)piperidin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone;dihydrochloride has a molecular weight of 405.40 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-aminoethyl)piperidin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone;dihydrochloride is sourced from PubChem (CID 119436699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).