(3-methylpyrrolidin-3-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone;trihydrochloride

C15H27Cl3N4OS — CID 119399484

IUPAC(3-methylpyrrolidin-3-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone;trihydrochloride
SMILESCc1nc(CN2CCN(C(=O)C3(C)CCNC3)CC2)cs1.Cl.Cl.Cl
InChIInChI=1S/C15H24N4OS.3ClH/c1-12-17-13(10-21-12)9-18-5-7-19(8-6-18)14(20)15(2)3-4-16-11-15;;;/h10,16H,3-9,11H2,1-2H3;3*1H
InChIKeyWKVMQBVWDKCFJO-UHFFFAOYSA-N
MW417.83 g/mol
LogP2.36
Rot. Bonds3

About (3-methylpyrrolidin-3-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone;trihydrochloride

(3-methylpyrrolidin-3-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone;trihydrochloride (PubChem CID 119399484) has the molecular formula C15H27Cl3N4OS and a molecular weight of 417.83 g/mol. Its IUPAC name is (3-methylpyrrolidin-3-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone;trihydrochloride.

Molecular Properties

Compound Name(3-methylpyrrolidin-3-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone;trihydrochloride
PubChem CID119399484
Molecular FormulaC15H27Cl3N4OS
Molecular Weight417.83 g/mol
Exact Mass416.10
IUPAC Name(3-methylpyrrolidin-3-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone;trihydrochloride
SMILESCc1nc(CN2CCN(C(=O)C3(C)CCNC3)CC2)cs1.Cl.Cl.Cl
InChIInChI=1S/C15H24N4OS.3ClH/c1-12-17-13(10-21-12)9-18-5-7-19(8-6-18)14(20)15(2)3-4-16-11-15;;;/h10,16H,3-9,11H2,1-2H3;3*1H
InChIKeyWKVMQBVWDKCFJO-UHFFFAOYSA-N
XLogP2.36
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.83
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-methylpyrrolidin-3-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 63143419
(4-benzylpiperazin-1-yl)-(3-methylpyrrolidin-3-yl)methanone;dihydrochloride
CID 119826732
[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-piperidin-4-ylmethanone
CID 60963485
2-methyl-4-(piperazin-1-ylmethyl)-1,3-thiazole;dihydrochloride
CID 46735539
2-(1-hydroxycyclohexyl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 111331762
3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120983008
2-amino-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119112229
2-amino-2-methyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 61265442
[1-(4-bromophenyl)cyclobutyl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 55685500
(4-ethylpiperazin-1-yl)-(3-methylpyrrolidin-3-yl)methanone
CID 63138776
2-amino-2-methyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one
CID 79805846
(3-methylpiperidin-3-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone;trihydrochloride
CID 119947468

Frequently Asked Questions

What is the IUPAC name of (3-methylpyrrolidin-3-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone;trihydrochloride?
The IUPAC name of (3-methylpyrrolidin-3-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone;trihydrochloride (CID 119399484) is (3-methylpyrrolidin-3-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone;trihydrochloride.
What is the SMILES notation for (3-methylpyrrolidin-3-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone;trihydrochloride?
The canonical SMILES for (3-methylpyrrolidin-3-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone;trihydrochloride is Cc1nc(CN2CCN(C(=O)C3(C)CCNC3)CC2)cs1.Cl.Cl.Cl.
What is the InChIKey of (3-methylpyrrolidin-3-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone;trihydrochloride?
The InChIKey is WKVMQBVWDKCFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4OS.3ClH/c1-12-17-13(10-21-12)9-18-5-7-19(8-6-18)14(20)15(2)3-4-16-11-15;;;/h10,16H,3-9,11H2,1-2H3;3*1H.
What are the key properties of (3-methylpyrrolidin-3-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone;trihydrochloride?
(3-methylpyrrolidin-3-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone;trihydrochloride has a molecular weight of 417.83 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylpyrrolidin-3-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone;trihydrochloride is sourced from PubChem (CID 119399484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).