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

C21H21N9OS — CID 121168569

IUPAC[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]methanone
SMILESO=C(C1CN(c2cc(-n3cncn3)ncn2)C1)N1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C21H21N9OS/c31-21(15-10-29(11-15)18-9-19(24-13-23-18)30-14-22-12-25-30)28-7-5-27(6-8-28)20-16-3-1-2-4-17(16)32-26-20/h1-4,9,12-15H,5-8,10-11H2
InChIKeyDIMFGHOTRJHWJK-UHFFFAOYSA-N
MW447.53 g/mol
LogP1.45
Rot. Bonds4

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

[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]methanone (PubChem CID 121168569) has the molecular formula C21H21N9OS and a molecular weight of 447.53 g/mol. Its IUPAC name is [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]methanone
PubChem CID121168569
Molecular FormulaC21H21N9OS
Molecular Weight447.53 g/mol
Exact Mass447.16
IUPAC Name[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]methanone
SMILESO=C(C1CN(c2cc(-n3cncn3)ncn2)C1)N1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C21H21N9OS/c31-21(15-10-29(11-15)18-9-19(24-13-23-18)30-14-22-12-25-30)28-7-5-27(6-8-28)20-16-3-1-2-4-17(16)32-26-20/h1-4,9,12-15H,5-8,10-11H2
InChIKeyDIMFGHOTRJHWJK-UHFFFAOYSA-N
XLogP1.45
TPSA96.17 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-(6-phenylpyrimidin-4-yl)azetidin-3-yl]methanone
CID 121168273
1-[4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]piperazin-1-yl]ethanone
CID 121168434
(4-pyrimidin-2-ylpiperazin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone
CID 90600764
[4-(furan-2-carbonyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]methanone
CID 121168327
1-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]piperidine-4-carboxamide
CID 121168325
(4-phenylpiperazin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 90600264
4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperazine-1-carbaldehyde
CID 90600459
[4-(2,3-dichlorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone
CID 90600903
[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 90600766
(3S)-3-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]piperidine-1-carboxamide
CID 97117244
1-[4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperazin-1-yl]ethanone
CID 90600379
[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 90600269

Frequently Asked Questions

What is the IUPAC name of [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]methanone?
The IUPAC name of [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) is [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]methanone.
What is the SMILES notation for [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]methanone?
The canonical SMILES for [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]methanone is O=C(C1CN(c2cc(-n3cncn3)ncn2)C1)N1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]methanone?
The InChIKey is DIMFGHOTRJHWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N9OS/c31-21(15-10-29(11-15)18-9-19(24-13-23-18)30-14-22-12-25-30)28-7-5-27(6-8-28)20-16-3-1-2-4-17(16)32-26-20/h1-4,9,12-15H,5-8,10-11H2.
What are the key properties of [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]methanone?
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]methanone has a molecular weight of 447.53 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]methanone is sourced from PubChem (CID 121168569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).