4-[4-[3-[bis(2-methylpropyl)amino]propyl]piperazin-1-yl]-1-(1,3-thiazol-2-yl)butan-1-amine

C22H43N5S — CID 118104867

IUPAC4-[4-[3-[bis(2-methylpropyl)amino]propyl]piperazin-1-yl]-1-(1,3-thiazol-2-yl)butan-1-amine
SMILESCC(C)CN(CCCN1CCN(CCCC(N)c2nccs2)CC1)CC(C)C
InChIInChI=1S/C22H43N5S/c1-19(2)17-27(18-20(3)4)11-6-10-26-14-12-25(13-15-26)9-5-7-21(23)22-24-8-16-28-22/h8,16,19-21H,5-7,9-15,17-18,23H2,1-4H3
InChIKeyOOWZTPMKULDNDJ-UHFFFAOYSA-N
MW409.69 g/mol
LogP3.54
Rot. Bonds13

About 4-[4-[3-[bis(2-methylpropyl)amino]propyl]piperazin-1-yl]-1-(1,3-thiazol-2-yl)butan-1-amine

4-[4-[3-[bis(2-methylpropyl)amino]propyl]piperazin-1-yl]-1-(1,3-thiazol-2-yl)butan-1-amine (PubChem CID 118104867) has the molecular formula C22H43N5S and a molecular weight of 409.69 g/mol. Its IUPAC name is 4-[4-[3-[bis(2-methylpropyl)amino]propyl]piperazin-1-yl]-1-(1,3-thiazol-2-yl)butan-1-amine.

Molecular Properties

Compound Name4-[4-[3-[bis(2-methylpropyl)amino]propyl]piperazin-1-yl]-1-(1,3-thiazol-2-yl)butan-1-amine
PubChem CID118104867
Molecular FormulaC22H43N5S
Molecular Weight409.69 g/mol
Exact Mass409.32
IUPAC Name4-[4-[3-[bis(2-methylpropyl)amino]propyl]piperazin-1-yl]-1-(1,3-thiazol-2-yl)butan-1-amine
SMILESCC(C)CN(CCCN1CCN(CCCC(N)c2nccs2)CC1)CC(C)C
InChIInChI=1S/C22H43N5S/c1-19(2)17-27(18-20(3)4)11-6-10-26-14-12-25(13-15-26)9-5-7-21(23)22-24-8-16-28-22/h8,16,19-21H,5-7,9-15,17-18,23H2,1-4H3
InChIKeyOOWZTPMKULDNDJ-UHFFFAOYSA-N
XLogP3.54
TPSA48.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.69
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[bis(2-methylpropyl)amino]propyl]piperazin-1-yl]-1-(1,3-thiazol-2-yl)butan-1-amine?
The IUPAC name of 4-[4-[3-[bis(2-methylpropyl)amino]propyl]piperazin-1-yl]-1-(1,3-thiazol-2-yl)butan-1-amine (CID 118104867) is 4-[4-[3-[bis(2-methylpropyl)amino]propyl]piperazin-1-yl]-1-(1,3-thiazol-2-yl)butan-1-amine.
What is the SMILES notation for 4-[4-[3-[bis(2-methylpropyl)amino]propyl]piperazin-1-yl]-1-(1,3-thiazol-2-yl)butan-1-amine?
The canonical SMILES for 4-[4-[3-[bis(2-methylpropyl)amino]propyl]piperazin-1-yl]-1-(1,3-thiazol-2-yl)butan-1-amine is CC(C)CN(CCCN1CCN(CCCC(N)c2nccs2)CC1)CC(C)C.
What is the InChIKey of 4-[4-[3-[bis(2-methylpropyl)amino]propyl]piperazin-1-yl]-1-(1,3-thiazol-2-yl)butan-1-amine?
The InChIKey is OOWZTPMKULDNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N5S/c1-19(2)17-27(18-20(3)4)11-6-10-26-14-12-25(13-15-26)9-5-7-21(23)22-24-8-16-28-22/h8,16,19-21H,5-7,9-15,17-18,23H2,1-4H3.
What are the key properties of 4-[4-[3-[bis(2-methylpropyl)amino]propyl]piperazin-1-yl]-1-(1,3-thiazol-2-yl)butan-1-amine?
4-[4-[3-[bis(2-methylpropyl)amino]propyl]piperazin-1-yl]-1-(1,3-thiazol-2-yl)butan-1-amine has a molecular weight of 409.69 g/mol, XLogP of 3.54, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[bis(2-methylpropyl)amino]propyl]piperazin-1-yl]-1-(1,3-thiazol-2-yl)butan-1-amine is sourced from PubChem (CID 118104867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).