(4-butylpiperazin-1-yl)-[2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-yl]methanone

C22H30ClN5OS — CID 71840344

IUPAC(4-butylpiperazin-1-yl)-[2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-yl]methanone
SMILESCCCCN1CCN(C(=O)c2csc(N3CCN(c4cccc(Cl)c4)CC3)n2)CC1
InChIInChI=1S/C22H30ClN5OS/c1-2-3-7-25-8-10-27(11-9-25)21(29)20-17-30-22(24-20)28-14-12-26(13-15-28)19-6-4-5-18(23)16-19/h4-6,16-17H,2-3,7-15H2,1H3
InChIKeyNZDOELUPMQXLPW-UHFFFAOYSA-N
MW448.04 g/mol
LogP3.68
Rot. Bonds6

About (4-butylpiperazin-1-yl)-[2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-yl]methanone

(4-butylpiperazin-1-yl)-[2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-yl]methanone (PubChem CID 71840344) has the molecular formula C22H30ClN5OS and a molecular weight of 448.04 g/mol. Its IUPAC name is (4-butylpiperazin-1-yl)-[2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name(4-butylpiperazin-1-yl)-[2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-yl]methanone
PubChem CID71840344
Molecular FormulaC22H30ClN5OS
Molecular Weight448.04 g/mol
Exact Mass447.19
IUPAC Name(4-butylpiperazin-1-yl)-[2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-yl]methanone
SMILESCCCCN1CCN(C(=O)c2csc(N3CCN(c4cccc(Cl)c4)CC3)n2)CC1
InChIInChI=1S/C22H30ClN5OS/c1-2-3-7-25-8-10-27(11-9-25)21(29)20-17-30-22(24-20)28-14-12-26(13-15-28)19-6-4-5-18(23)16-19/h4-6,16-17H,2-3,7-15H2,1H3
InChIKeyNZDOELUPMQXLPW-UHFFFAOYSA-N
XLogP3.68
TPSA42.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.04
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-butylpiperazin-1-yl)-[2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-yl]methanone?
The IUPAC name of (4-butylpiperazin-1-yl)-[2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-yl]methanone (CID 71840344) is (4-butylpiperazin-1-yl)-[2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for (4-butylpiperazin-1-yl)-[2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-yl]methanone?
The canonical SMILES for (4-butylpiperazin-1-yl)-[2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-yl]methanone is CCCCN1CCN(C(=O)c2csc(N3CCN(c4cccc(Cl)c4)CC3)n2)CC1.
What is the InChIKey of (4-butylpiperazin-1-yl)-[2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-yl]methanone?
The InChIKey is NZDOELUPMQXLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5OS/c1-2-3-7-25-8-10-27(11-9-25)21(29)20-17-30-22(24-20)28-14-12-26(13-15-28)19-6-4-5-18(23)16-19/h4-6,16-17H,2-3,7-15H2,1H3.
What are the key properties of (4-butylpiperazin-1-yl)-[2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-yl]methanone?
(4-butylpiperazin-1-yl)-[2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-yl]methanone has a molecular weight of 448.04 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylpiperazin-1-yl)-[2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 71840344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).