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

C16H31Br3N4OS — CID 42604654

IUPACN-methyl-N-[2-[2-(4-propylpiperazin-1-yl)-1,3-thiazol-5-yl]ethyl]propanamide;trihydrobromide
SMILESBr.Br.Br.CCCN1CCN(c2ncc(CCN(C)C(=O)CC)s2)CC1
InChIInChI=1S/C16H28N4OS.3BrH/c1-4-7-19-9-11-20(12-10-19)16-17-13-14(22-16)6-8-18(3)15(21)5-2;;;/h13H,4-12H2,1-3H3;3*1H
InChIKeyKQJMTOWCJFGBAE-UHFFFAOYSA-N
MW567.23 g/mol
LogP3.82
Rot. Bonds7

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

N-methyl-N-[2-[2-(4-propylpiperazin-1-yl)-1,3-thiazol-5-yl]ethyl]propanamide;trihydrobromide (PubChem CID 42604654) has the molecular formula C16H31Br3N4OS and a molecular weight of 567.23 g/mol. Its IUPAC name is N-methyl-N-[2-[2-(4-propylpiperazin-1-yl)-1,3-thiazol-5-yl]ethyl]propanamide;trihydrobromide.

Molecular Properties

Compound NameN-methyl-N-[2-[2-(4-propylpiperazin-1-yl)-1,3-thiazol-5-yl]ethyl]propanamide;trihydrobromide
PubChem CID42604654
Molecular FormulaC16H31Br3N4OS
Molecular Weight567.23 g/mol
Exact Mass563.98
IUPAC NameN-methyl-N-[2-[2-(4-propylpiperazin-1-yl)-1,3-thiazol-5-yl]ethyl]propanamide;trihydrobromide
SMILESBr.Br.Br.CCCN1CCN(c2ncc(CCN(C)C(=O)CC)s2)CC1
InChIInChI=1S/C16H28N4OS.3BrH/c1-4-7-19-9-11-20(12-10-19)16-17-13-14(22-16)6-8-18(3)15(21)5-2;;;/h13H,4-12H2,1-3H3;3*1H
InChIKeyKQJMTOWCJFGBAE-UHFFFAOYSA-N
XLogP3.82
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.23
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-2-[2-(4-propylpiperazin-1-yl)-1,3-thiazol-5-yl]ethanamine;trihydrobromide
CID 42604520
[2-(4-propylpiperazin-1-yl)-1,3-thiazol-5-yl]methanamine
CID 62750144
N-methyl-5-phenyl-N-[2-[2-(4-propylpiperazin-1-yl)-1,3-thiazol-5-yl]ethyl]pentan-1-amine
CID 42604652
N-[[2-(4-ethylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 62752073
N-[[2-[4-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-5-yl]methyl]ethanamine
CID 55116776
2-[4-(5-ethyl-1,3-thiazol-2-yl)piperazin-1-yl]-N-propylacetamide
CID 71988871
[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]methanol
CID 62754344
ethyl 5-methyl-2-(4-propylpiperazin-1-yl)-1,3-thiazole-4-carboxylate
CID 116526449
azepan-1-yl-[5-methyl-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone
CID 6617227
1-[2-(4-propylpiperazin-1-yl)-1,3-thiazol-4-yl]ethanone
CID 64543814
N-[[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 62967414
5-methyl-N-(3-phenylpropyl)-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344866

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[2-(4-propylpiperazin-1-yl)-1,3-thiazol-5-yl]ethyl]propanamide;trihydrobromide?
The IUPAC name of N-methyl-N-[2-[2-(4-propylpiperazin-1-yl)-1,3-thiazol-5-yl]ethyl]propanamide;trihydrobromide (CID 42604654) is N-methyl-N-[2-[2-(4-propylpiperazin-1-yl)-1,3-thiazol-5-yl]ethyl]propanamide;trihydrobromide.
What is the SMILES notation for N-methyl-N-[2-[2-(4-propylpiperazin-1-yl)-1,3-thiazol-5-yl]ethyl]propanamide;trihydrobromide?
The canonical SMILES for N-methyl-N-[2-[2-(4-propylpiperazin-1-yl)-1,3-thiazol-5-yl]ethyl]propanamide;trihydrobromide is Br.Br.Br.CCCN1CCN(c2ncc(CCN(C)C(=O)CC)s2)CC1.
What is the InChIKey of N-methyl-N-[2-[2-(4-propylpiperazin-1-yl)-1,3-thiazol-5-yl]ethyl]propanamide;trihydrobromide?
The InChIKey is KQJMTOWCJFGBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4OS.3BrH/c1-4-7-19-9-11-20(12-10-19)16-17-13-14(22-16)6-8-18(3)15(21)5-2;;;/h13H,4-12H2,1-3H3;3*1H.
What are the key properties of N-methyl-N-[2-[2-(4-propylpiperazin-1-yl)-1,3-thiazol-5-yl]ethyl]propanamide;trihydrobromide?
N-methyl-N-[2-[2-(4-propylpiperazin-1-yl)-1,3-thiazol-5-yl]ethyl]propanamide;trihydrobromide has a molecular weight of 567.23 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[2-(4-propylpiperazin-1-yl)-1,3-thiazol-5-yl]ethyl]propanamide;trihydrobromide is sourced from PubChem (CID 42604654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).