(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile

C25H24N6OS — CID 173176127

IUPAC(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile
SMILESN#C/C(=C1/Nc2ccccc2S1)c1ccnc(OCc2ccc(CN3CCNCC3)cc2)n1
InChIInChI=1S/C25H24N6OS/c26-15-20(24-29-22-3-1-2-4-23(22)33-24)21-9-10-28-25(30-21)32-17-19-7-5-18(6-8-19)16-31-13-11-27-12-14-31/h1-10,27,29H,11-14,16-17H2/b24-20+
InChIKeyYUYHNOZOXALHSF-HIXSDJFHSA-N
MW456.58 g/mol
LogP3.87
Rot. Bonds6

About (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile

(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile (PubChem CID 173176127) has the molecular formula C25H24N6OS and a molecular weight of 456.58 g/mol. Its IUPAC name is (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile
PubChem CID173176127
Molecular FormulaC25H24N6OS
Molecular Weight456.58 g/mol
Exact Mass456.17
IUPAC Name(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile
SMILESN#C/C(=C1/Nc2ccccc2S1)c1ccnc(OCc2ccc(CN3CCNCC3)cc2)n1
InChIInChI=1S/C25H24N6OS/c26-15-20(24-29-22-3-1-2-4-23(22)33-24)21-9-10-28-25(30-21)32-17-19-7-5-18(6-8-19)16-31-13-11-27-12-14-31/h1-10,27,29H,11-14,16-17H2/b24-20+
InChIKeyYUYHNOZOXALHSF-HIXSDJFHSA-N
XLogP3.87
TPSA86.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[4-[[4-[3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]acetamide
CID 68771242
2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[[4-[[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]methyl]phenyl]methoxy]pyrimidin-4-yl]acetonitrile
CID 68768917
acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile
CID 160635054
(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-(2-morpholin-4-ylpyrimidin-4-yl)acetonitrile;2,2,2-trifluoroacetic acid
CID 11385421
azane;1-benzylpiperazine
CID 174866973
1-[[4-(5-methylpyrazol-1-yl)phenyl]methyl]piperazine
CID 117394628
[4-(piperazin-1-ylmethyl)phenyl]phosphane
CID 21334669
1,7-bis[(6-chloro-3-pyridinyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102314847
2-[3-(1,3-benzothiazol-2-yl)-2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]-4H-pyrimidin-4-yl]acetonitrile
CID 68952000
2-(piperazin-1-ylmethoxy)pyrimidine
CID 91340296
4-[4-(piperazin-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octane
CID 117459996
6-(piperazin-1-ylmethyl)quinoline;dihydrochloride
CID 82025620

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile?
The IUPAC name of (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile (CID 173176127) is (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile?
The canonical SMILES for (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile is N#C/C(=C1/Nc2ccccc2S1)c1ccnc(OCc2ccc(CN3CCNCC3)cc2)n1.
What is the InChIKey of (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile?
The InChIKey is YUYHNOZOXALHSF-HIXSDJFHSA-N. The full InChI is InChI=1S/C25H24N6OS/c26-15-20(24-29-22-3-1-2-4-23(22)33-24)21-9-10-28-25(30-21)32-17-19-7-5-18(6-8-19)16-31-13-11-27-12-14-31/h1-10,27,29H,11-14,16-17H2/b24-20+.
What are the key properties of (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile?
(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile has a molecular weight of 456.58 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 173176127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).