1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

C20H25N5OS — CID 70730594

IUPAC1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C20H25N5OS/c1-14-16(15(2)23(3)22-14)8-9-19(26)24-10-12-25(13-11-24)20-21-17-6-4-5-7-18(17)27-20/h4-7H,8-13H2,1-3H3
InChIKeyWJJZGFIWKPOUSQ-UHFFFAOYSA-N
MW383.52 g/mol
LogP2.93
Rot. Bonds4

About 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (PubChem CID 70730594) has the molecular formula C20H25N5OS and a molecular weight of 383.52 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
PubChem CID70730594
Molecular FormulaC20H25N5OS
Molecular Weight383.52 g/mol
Exact Mass383.18
IUPAC Name1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C20H25N5OS/c1-14-16(15(2)23(3)22-14)8-9-19(26)24-10-12-25(13-11-24)20-21-17-6-4-5-7-18(17)27-20/h4-7H,8-13H2,1-3H3
InChIKeyWJJZGFIWKPOUSQ-UHFFFAOYSA-N
XLogP2.93
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 51290076
1-(4-pyridin-2-ylpiperazin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 47016242
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 38765548
1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 36873080
2-amino-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 24760998
1-thiomorpholin-4-yl-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 71688984
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-propylpiperazin-1-yl)ethanone;propane
CID 143404437
1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-3-pyrazin-2-ylpropan-1-one
CID 118761439
1-(4-hydroxy-4-phenylpiperidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 74231837
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 70738719
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 7136377
1-(4-pyrazin-2-ylpiperazin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 32646883

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (CID 70730594) is 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is Cc1nn(C)c(C)c1CCC(=O)N1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The InChIKey is WJJZGFIWKPOUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5OS/c1-14-16(15(2)23(3)22-14)8-9-19(26)24-10-12-25(13-11-24)20-21-17-6-4-5-7-18(17)27-20/h4-7H,8-13H2,1-3H3.
What are the key properties of 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one has a molecular weight of 383.52 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 70730594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).