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'}

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Related Compounds

(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile
CID 173176127
2-[4-[[4-[[4-[3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]acetamide
CID 68771242
(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-(2-morpholin-4-ylpyrimidin-4-yl)acetonitrile;2,2,2-trifluoroacetic acid
CID 11385421
acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile
CID 160635054
methyl 2-(1-benzylpiperidin-4-yl)oxy-2-methylpropanoate
CID 155390510
tert-butyl 1-[[3-[[4-[cyano([1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]pyrimidin-2-yl]oxymethyl]phenyl]methyl]piperidine-4-carboxylate
CID 77107462
1-benzyl-4-phenylmethoxypiperidine
CID 15892976
2-[1-[(4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazole
CID 135290527
(2E)-2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-3H-1,3-thiazol-2-ylidene]acetonitrile
CID 24885021
1-benzyl-4-phenylmethoxypiperidine;hydrochloride
CID 18919828
2-[2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[4,5-c]pyridin-2-yl)acetonitrile
CID 77105835
2-(4-tert-butylphenyl)-4-[4-[(2-phenylmethoxypyrimidin-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole
CID 68577594

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).