4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile

C27H26N6O2S2 — CID 118515123

IUPAC4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile
SMILESCOc1cccc(COc2nc(N3CCN(Cc4nccs4)CC3)ncc2Sc2ccc(C#N)cc2)c1
InChIInChI=1S/C27H26N6O2S2/c1-34-22-4-2-3-21(15-22)19-35-26-24(37-23-7-5-20(16-28)6-8-23)17-30-27(31-26)33-12-10-32(11-13-33)18-25-29-9-14-36-25/h2-9,14-15,17H,10-13,18-19H2,1H3
InChIKeyRUVVOUWQUPPVJN-UHFFFAOYSA-N
MW530.68 g/mol
LogP4.87
Rot. Bonds9

About 4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile

4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile (PubChem CID 118515123) has the molecular formula C27H26N6O2S2 and a molecular weight of 530.68 g/mol. Its IUPAC name is 4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile.

Molecular Properties

Compound Name4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile
PubChem CID118515123
Molecular FormulaC27H26N6O2S2
Molecular Weight530.68 g/mol
Exact Mass530.16
IUPAC Name4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile
SMILESCOc1cccc(COc2nc(N3CCN(Cc4nccs4)CC3)ncc2Sc2ccc(C#N)cc2)c1
InChIInChI=1S/C27H26N6O2S2/c1-34-22-4-2-3-21(15-22)19-35-26-24(37-23-7-5-20(16-28)6-8-23)17-30-27(31-26)33-12-10-32(11-13-33)18-25-29-9-14-36-25/h2-9,14-15,17H,10-13,18-19H2,1H3
InChIKeyRUVVOUWQUPPVJN-UHFFFAOYSA-N
XLogP4.87
TPSA87.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.68
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile 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 4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile?
The IUPAC name of 4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile (CID 118515123) is 4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile.
What is the SMILES notation for 4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile?
The canonical SMILES for 4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile is COc1cccc(COc2nc(N3CCN(Cc4nccs4)CC3)ncc2Sc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile?
The InChIKey is RUVVOUWQUPPVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2S2/c1-34-22-4-2-3-21(15-22)19-35-26-24(37-23-7-5-20(16-28)6-8-23)17-30-27(31-26)33-12-10-32(11-13-33)18-25-29-9-14-36-25/h2-9,14-15,17H,10-13,18-19H2,1H3.
What are the key properties of 4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile?
4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile has a molecular weight of 530.68 g/mol, XLogP of 4.87, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile is sourced from PubChem (CID 118515123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).