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

C27H27N7OS — CID 160635054

IUPACacetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile
SMILESCC#N.N#CC(c1ccnc(OCc2ccc(CN3CCNCC3)cc2)n1)c1nc2ccccc2s1
InChIInChI=1S/C25H24N6OS.C2H3N/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;1-2-3/h1-10,20,27H,11-14,16-17H2;1H3
InChIKeyRIKUYVQQDVPKAX-UHFFFAOYSA-N
MW497.63 g/mol
LogP4.26
Rot. Bonds7

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

acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile (PubChem CID 160635054) has the molecular formula C27H27N7OS and a molecular weight of 497.63 g/mol. Its IUPAC name is acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Nameacetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile
PubChem CID160635054
Molecular FormulaC27H27N7OS
Molecular Weight497.63 g/mol
Exact Mass497.20
IUPAC Nameacetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile
SMILESCC#N.N#CC(c1ccnc(OCc2ccc(CN3CCNCC3)cc2)n1)c1nc2ccccc2s1
InChIInChI=1S/C25H24N6OS.C2H3N/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;1-2-3/h1-10,20,27H,11-14,16-17H2;1H3
InChIKeyRIKUYVQQDVPKAX-UHFFFAOYSA-N
XLogP4.26
TPSA110.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.63
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile?
The IUPAC name of acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile (CID 160635054) is acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile?
The canonical SMILES for acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile is CC#N.N#CC(c1ccnc(OCc2ccc(CN3CCNCC3)cc2)n1)c1nc2ccccc2s1.
What is the InChIKey of acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile?
The InChIKey is RIKUYVQQDVPKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6OS.C2H3N/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;1-2-3/h1-10,20,27H,11-14,16-17H2;1H3.
What are the key properties of acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile?
acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile has a molecular weight of 497.63 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 160635054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).