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

C30H33N5O2S — CID 68768917

IUPAC2-(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
SMILESCC(C)(C)OC1CCN(Cc2ccc(COc3nccc(C(C#N)=C4Nc5ccccc5S4)n3)cc2)CC1
InChIInChI=1S/C30H33N5O2S/c1-30(2,3)37-23-13-16-35(17-14-23)19-21-8-10-22(11-9-21)20-36-29-32-15-12-25(34-29)24(18-31)28-33-26-6-4-5-7-27(26)38-28/h4-12,15,23,33H,13-14,16-17,19-20H2,1-3H3
InChIKeyRJLWFDYDILZXHA-UHFFFAOYSA-N
MW527.69 g/mol
LogP6.25
Rot. Bonds7

About 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

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 (PubChem CID 68768917) has the molecular formula C30H33N5O2S and a molecular weight of 527.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID68768917
Molecular FormulaC30H33N5O2S
Molecular Weight527.69 g/mol
Exact Mass527.24
IUPAC Name2-(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
SMILESCC(C)(C)OC1CCN(Cc2ccc(COc3nccc(C(C#N)=C4Nc5ccccc5S4)n3)cc2)CC1
InChIInChI=1S/C30H33N5O2S/c1-30(2,3)37-23-13-16-35(17-14-23)19-21-8-10-22(11-9-21)20-36-29-32-15-12-25(34-29)24(18-31)28-33-26-6-4-5-7-27(26)38-28/h4-12,15,23,33H,13-14,16-17,19-20H2,1-3H3
InChIKeyRJLWFDYDILZXHA-UHFFFAOYSA-N
XLogP6.25
TPSA83.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.69
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC1CCN(Cc2ccc(COc3nccc(C(C#N)=C4Nc5ccccc5S4)n3)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is RJLWFDYDILZXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O2S/c1-30(2,3)37-23-13-16-35(17-14-23)19-21-8-10-22(11-9-21)20-36-29-32-15-12-25(34-29)24(18-31)28-33-26-6-4-5-7-27(26)38-28/h4-12,15,23,33H,13-14,16-17,19-20H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 527.69 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68768917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).