1-[4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-2-amine

C12H21ClN4S — CID 170888869

IUPAC1-[4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-2-amine
SMILESCCC(N)Cc1sc(N2CCN(C)CC2)nc1Cl
InChIInChI=1S/C12H21ClN4S/c1-3-9(14)8-10-11(13)15-12(18-10)17-6-4-16(2)5-7-17/h9H,3-8,14H2,1-2H3
InChIKeyDPZHWHLUVCEMRI-UHFFFAOYSA-N
MW288.85 g/mol
LogP1.83
Rot. Bonds4

About 1-[4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-2-amine

1-[4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-2-amine (PubChem CID 170888869) has the molecular formula C12H21ClN4S and a molecular weight of 288.85 g/mol. Its IUPAC name is 1-[4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-2-amine.

Molecular Properties

Compound Name1-[4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-2-amine
PubChem CID170888869
Molecular FormulaC12H21ClN4S
Molecular Weight288.85 g/mol
Exact Mass288.12
IUPAC Name1-[4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-2-amine
SMILESCCC(N)Cc1sc(N2CCN(C)CC2)nc1Cl
InChIInChI=1S/C12H21ClN4S/c1-3-9(14)8-10-11(13)15-12(18-10)17-6-4-16(2)5-7-17/h9H,3-8,14H2,1-2H3
InChIKeyDPZHWHLUVCEMRI-UHFFFAOYSA-N
XLogP1.83
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.85
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-2-amine?
The IUPAC name of 1-[4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-2-amine (CID 170888869) is 1-[4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-2-amine.
What is the SMILES notation for 1-[4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-2-amine?
The canonical SMILES for 1-[4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-2-amine is CCC(N)Cc1sc(N2CCN(C)CC2)nc1Cl.
What is the InChIKey of 1-[4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-2-amine?
The InChIKey is DPZHWHLUVCEMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN4S/c1-3-9(14)8-10-11(13)15-12(18-10)17-6-4-16(2)5-7-17/h9H,3-8,14H2,1-2H3.
What are the key properties of 1-[4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-2-amine?
1-[4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-2-amine has a molecular weight of 288.85 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-2-amine is sourced from PubChem (CID 170888869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).