1-(2-benzyl-1,3-thiazol-5-yl)-3-(4-methylpiperazin-1-yl)sulfonylpropan-1-one

C18H23N3O3S2 — CID 19005238

IUPAC1-(2-benzyl-1,3-thiazol-5-yl)-3-(4-methylpiperazin-1-yl)sulfonylpropan-1-one
SMILESCN1CCN(S(=O)(=O)CCC(=O)c2cnc(Cc3ccccc3)s2)CC1
InChIInChI=1S/C18H23N3O3S2/c1-20-8-10-21(11-9-20)26(23,24)12-7-16(22)17-14-19-18(25-17)13-15-5-3-2-4-6-15/h2-6,14H,7-13H2,1H3
InChIKeyUPPAQAGJNLJLMC-UHFFFAOYSA-N
MW393.53 g/mol
LogP1.88
Rot. Bonds7

About 1-(2-benzyl-1,3-thiazol-5-yl)-3-(4-methylpiperazin-1-yl)sulfonylpropan-1-one

1-(2-benzyl-1,3-thiazol-5-yl)-3-(4-methylpiperazin-1-yl)sulfonylpropan-1-one (PubChem CID 19005238) has the molecular formula C18H23N3O3S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 1-(2-benzyl-1,3-thiazol-5-yl)-3-(4-methylpiperazin-1-yl)sulfonylpropan-1-one.

Molecular Properties

Compound Name1-(2-benzyl-1,3-thiazol-5-yl)-3-(4-methylpiperazin-1-yl)sulfonylpropan-1-one
PubChem CID19005238
Molecular FormulaC18H23N3O3S2
Molecular Weight393.53 g/mol
Exact Mass393.12
IUPAC Name1-(2-benzyl-1,3-thiazol-5-yl)-3-(4-methylpiperazin-1-yl)sulfonylpropan-1-one
SMILESCN1CCN(S(=O)(=O)CCC(=O)c2cnc(Cc3ccccc3)s2)CC1
InChIInChI=1S/C18H23N3O3S2/c1-20-8-10-21(11-9-20)26(23,24)12-7-16(22)17-14-19-18(25-17)13-15-5-3-2-4-6-15/h2-6,14H,7-13H2,1H3
InChIKeyUPPAQAGJNLJLMC-UHFFFAOYSA-N
XLogP1.88
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-benzyl-1,3-thiazol-5-yl)-3-(4-methylpiperazin-1-yl)sulfonylpropan-1-one?
The IUPAC name of 1-(2-benzyl-1,3-thiazol-5-yl)-3-(4-methylpiperazin-1-yl)sulfonylpropan-1-one (CID 19005238) is 1-(2-benzyl-1,3-thiazol-5-yl)-3-(4-methylpiperazin-1-yl)sulfonylpropan-1-one.
What is the SMILES notation for 1-(2-benzyl-1,3-thiazol-5-yl)-3-(4-methylpiperazin-1-yl)sulfonylpropan-1-one?
The canonical SMILES for 1-(2-benzyl-1,3-thiazol-5-yl)-3-(4-methylpiperazin-1-yl)sulfonylpropan-1-one is CN1CCN(S(=O)(=O)CCC(=O)c2cnc(Cc3ccccc3)s2)CC1.
What is the InChIKey of 1-(2-benzyl-1,3-thiazol-5-yl)-3-(4-methylpiperazin-1-yl)sulfonylpropan-1-one?
The InChIKey is UPPAQAGJNLJLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S2/c1-20-8-10-21(11-9-20)26(23,24)12-7-16(22)17-14-19-18(25-17)13-15-5-3-2-4-6-15/h2-6,14H,7-13H2,1H3.
What are the key properties of 1-(2-benzyl-1,3-thiazol-5-yl)-3-(4-methylpiperazin-1-yl)sulfonylpropan-1-one?
1-(2-benzyl-1,3-thiazol-5-yl)-3-(4-methylpiperazin-1-yl)sulfonylpropan-1-one has a molecular weight of 393.53 g/mol, XLogP of 1.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzyl-1,3-thiazol-5-yl)-3-(4-methylpiperazin-1-yl)sulfonylpropan-1-one is sourced from PubChem (CID 19005238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).