[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-(6-phenylpyrimidin-4-yl)azetidin-3-yl]methanone

C25H24N6OS — CID 121168273

IUPAC[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-(6-phenylpyrimidin-4-yl)azetidin-3-yl]methanone
SMILESO=C(C1CN(c2cc(-c3ccccc3)ncn2)C1)N1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C25H24N6OS/c32-25(30-12-10-29(11-13-30)24-20-8-4-5-9-22(20)33-28-24)19-15-31(16-19)23-14-21(26-17-27-23)18-6-2-1-3-7-18/h1-9,14,17,19H,10-13,15-16H2
InChIKeyIIYRJINPUCCAKZ-UHFFFAOYSA-N
MW456.58 g/mol
LogP3.54
Rot. Bonds4

About [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-(6-phenylpyrimidin-4-yl)azetidin-3-yl]methanone

[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-(6-phenylpyrimidin-4-yl)azetidin-3-yl]methanone (PubChem CID 121168273) has the molecular formula C25H24N6OS and a molecular weight of 456.58 g/mol. Its IUPAC name is [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-(6-phenylpyrimidin-4-yl)azetidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-(6-phenylpyrimidin-4-yl)azetidin-3-yl]methanone
PubChem CID121168273
Molecular FormulaC25H24N6OS
Molecular Weight456.58 g/mol
Exact Mass456.17
IUPAC Name[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-(6-phenylpyrimidin-4-yl)azetidin-3-yl]methanone
SMILESO=C(C1CN(c2cc(-c3ccccc3)ncn2)C1)N1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C25H24N6OS/c32-25(30-12-10-29(11-13-30)24-20-8-4-5-9-22(20)33-28-24)19-15-31(16-19)23-14-21(26-17-27-23)18-6-2-1-3-7-18/h1-9,14,17,19H,10-13,15-16H2
InChIKeyIIYRJINPUCCAKZ-UHFFFAOYSA-N
XLogP3.54
TPSA65.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]methanone
CID 121168569
cyclopropyl-[4-[1-(6-phenylpyrimidin-4-yl)azetidine-3-carbonyl]piperazin-1-yl]methanone
CID 121018196
cyclopropyl-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516549
ethyl 4-[1-(6-phenylpyrimidin-4-yl)azetidine-3-carbonyl]piperazine-1-carboxylate
CID 121168073
[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(6-phenylpyrimidin-4-yl)azetidin-3-yl]methanone
CID 121018156
[1-(6-phenylpyrimidin-4-yl)azetidin-3-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 121168190
(3S)-3-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]piperidine-1-carboxamide
CID 97117244
1-(6-phenylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 102549329
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 118765457
[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 90519878
4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidine-5-carboxylic acid
CID 72865234
5-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 90516710

Frequently Asked Questions

What is the IUPAC name of [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-(6-phenylpyrimidin-4-yl)azetidin-3-yl]methanone?
The IUPAC name of [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-(6-phenylpyrimidin-4-yl)azetidin-3-yl]methanone (CID 121168273) is [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-(6-phenylpyrimidin-4-yl)azetidin-3-yl]methanone.
What is the SMILES notation for [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-(6-phenylpyrimidin-4-yl)azetidin-3-yl]methanone?
The canonical SMILES for [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-(6-phenylpyrimidin-4-yl)azetidin-3-yl]methanone is O=C(C1CN(c2cc(-c3ccccc3)ncn2)C1)N1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-(6-phenylpyrimidin-4-yl)azetidin-3-yl]methanone?
The InChIKey is IIYRJINPUCCAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6OS/c32-25(30-12-10-29(11-13-30)24-20-8-4-5-9-22(20)33-28-24)19-15-31(16-19)23-14-21(26-17-27-23)18-6-2-1-3-7-18/h1-9,14,17,19H,10-13,15-16H2.
What are the key properties of [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-(6-phenylpyrimidin-4-yl)azetidin-3-yl]methanone?
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-(6-phenylpyrimidin-4-yl)azetidin-3-yl]methanone has a molecular weight of 456.58 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-(6-phenylpyrimidin-4-yl)azetidin-3-yl]methanone is sourced from PubChem (CID 121168273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).