N-methyl-2-[2-(4-propylpiperazin-1-yl)-1,3-thiazol-5-yl]ethanamine;trihydrobromide

C13H27Br3N4S — CID 42604520

IUPACN-methyl-2-[2-(4-propylpiperazin-1-yl)-1,3-thiazol-5-yl]ethanamine;trihydrobromide
SMILESBr.Br.Br.CCCN1CCN(c2ncc(CCNC)s2)CC1
InChIInChI=1S/C13H24N4S.3BrH/c1-3-6-16-7-9-17(10-8-16)13-15-11-12(18-13)4-5-14-2;;;/h11,14H,3-10H2,1-2H3;3*1H
InChIKeyXDNYZDNEWNFZMX-UHFFFAOYSA-N
MW511.17 g/mol
LogP3.17
Rot. Bonds6

About N-methyl-2-[2-(4-propylpiperazin-1-yl)-1,3-thiazol-5-yl]ethanamine;trihydrobromide

N-methyl-2-[2-(4-propylpiperazin-1-yl)-1,3-thiazol-5-yl]ethanamine;trihydrobromide (PubChem CID 42604520) has the molecular formula C13H27Br3N4S and a molecular weight of 511.17 g/mol. Its IUPAC name is N-methyl-2-[2-(4-propylpiperazin-1-yl)-1,3-thiazol-5-yl]ethanamine;trihydrobromide.

Molecular Properties

Compound NameN-methyl-2-[2-(4-propylpiperazin-1-yl)-1,3-thiazol-5-yl]ethanamine;trihydrobromide
PubChem CID42604520
Molecular FormulaC13H27Br3N4S
Molecular Weight511.17 g/mol
Exact Mass507.95
IUPAC NameN-methyl-2-[2-(4-propylpiperazin-1-yl)-1,3-thiazol-5-yl]ethanamine;trihydrobromide
SMILESBr.Br.Br.CCCN1CCN(c2ncc(CCNC)s2)CC1
InChIInChI=1S/C13H24N4S.3BrH/c1-3-6-16-7-9-17(10-8-16)13-15-11-12(18-13)4-5-14-2;;;/h11,14H,3-10H2,1-2H3;3*1H
InChIKeyXDNYZDNEWNFZMX-UHFFFAOYSA-N
XLogP3.17
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.17
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-propylpiperazin-1-yl)-1,3-thiazol-5-yl]methanamine
CID 62750144
N-methyl-N-[2-[2-(4-propylpiperazin-1-yl)-1,3-thiazol-5-yl]ethyl]propanamide;trihydrobromide
CID 42604654
1-[2-(azepan-1-yl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 62751244
N-[[2-(4-ethylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 62752073
N-[[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 62967414
N-methyl-5-phenyl-N-[2-[2-(4-propylpiperazin-1-yl)-1,3-thiazol-5-yl]ethyl]pentan-1-amine
CID 42604652
2-[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-thiazol-5-yl]-N-methylethanamine
CID 115090125
N-[[2-(4-ethylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]cyclopropanamine
CID 55113480
N-methyl-1-[2-(4-propylpiperidin-1-yl)-1,3-thiazol-5-yl]methanamine
CID 55112159
2-[4-(5-ethyl-1,3-thiazol-2-yl)piperazin-1-yl]-N-propylacetamide
CID 71988871
N-[[2-(4-tert-butylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 62753450
N-[[2-[4-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-5-yl]methyl]ethanamine
CID 55116776

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[2-(4-propylpiperazin-1-yl)-1,3-thiazol-5-yl]ethanamine;trihydrobromide?
The IUPAC name of N-methyl-2-[2-(4-propylpiperazin-1-yl)-1,3-thiazol-5-yl]ethanamine;trihydrobromide (CID 42604520) is N-methyl-2-[2-(4-propylpiperazin-1-yl)-1,3-thiazol-5-yl]ethanamine;trihydrobromide.
What is the SMILES notation for N-methyl-2-[2-(4-propylpiperazin-1-yl)-1,3-thiazol-5-yl]ethanamine;trihydrobromide?
The canonical SMILES for N-methyl-2-[2-(4-propylpiperazin-1-yl)-1,3-thiazol-5-yl]ethanamine;trihydrobromide is Br.Br.Br.CCCN1CCN(c2ncc(CCNC)s2)CC1.
What is the InChIKey of N-methyl-2-[2-(4-propylpiperazin-1-yl)-1,3-thiazol-5-yl]ethanamine;trihydrobromide?
The InChIKey is XDNYZDNEWNFZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4S.3BrH/c1-3-6-16-7-9-17(10-8-16)13-15-11-12(18-13)4-5-14-2;;;/h11,14H,3-10H2,1-2H3;3*1H.
What are the key properties of N-methyl-2-[2-(4-propylpiperazin-1-yl)-1,3-thiazol-5-yl]ethanamine;trihydrobromide?
N-methyl-2-[2-(4-propylpiperazin-1-yl)-1,3-thiazol-5-yl]ethanamine;trihydrobromide has a molecular weight of 511.17 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[2-(4-propylpiperazin-1-yl)-1,3-thiazol-5-yl]ethanamine;trihydrobromide is sourced from PubChem (CID 42604520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).