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

C27H28N6O4S — CID 118515249

IUPAC4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzamide
SMILESCOc1cccc(COc2nc(N3CCN(Cc4ncco4)CC3)ncc2Sc2ccc(C(N)=O)cc2)c1
InChIInChI=1S/C27H28N6O4S/c1-35-21-4-2-3-19(15-21)18-37-26-23(38-22-7-5-20(6-8-22)25(28)34)16-30-27(31-26)33-12-10-32(11-13-33)17-24-29-9-14-36-24/h2-9,14-16H,10-13,17-18H2,1H3,(H2,28,34)
InChIKeyKOSQLZQFGKJZES-UHFFFAOYSA-N
MW532.63 g/mol
LogP3.62
Rot. Bonds10

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

4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzamide (PubChem CID 118515249) has the molecular formula C27H28N6O4S and a molecular weight of 532.63 g/mol. Its IUPAC name is 4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzamide.

Molecular Properties

Compound Name4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzamide
PubChem CID118515249
Molecular FormulaC27H28N6O4S
Molecular Weight532.63 g/mol
Exact Mass532.19
IUPAC Name4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzamide
SMILESCOc1cccc(COc2nc(N3CCN(Cc4ncco4)CC3)ncc2Sc2ccc(C(N)=O)cc2)c1
InChIInChI=1S/C27H28N6O4S/c1-35-21-4-2-3-19(15-21)18-37-26-23(38-22-7-5-20(6-8-22)25(28)34)16-30-27(31-26)33-12-10-32(11-13-33)17-24-29-9-14-36-24/h2-9,14-16H,10-13,17-18H2,1H3,(H2,28,34)
InChIKeyKOSQLZQFGKJZES-UHFFFAOYSA-N
XLogP3.62
TPSA119.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.63
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzamide?
The IUPAC name of 4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzamide (CID 118515249) is 4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzamide.
What is the SMILES notation for 4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzamide?
The canonical SMILES for 4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzamide is COc1cccc(COc2nc(N3CCN(Cc4ncco4)CC3)ncc2Sc2ccc(C(N)=O)cc2)c1.
What is the InChIKey of 4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzamide?
The InChIKey is KOSQLZQFGKJZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4S/c1-35-21-4-2-3-19(15-21)18-37-26-23(38-22-7-5-20(6-8-22)25(28)34)16-30-27(31-26)33-12-10-32(11-13-33)17-24-29-9-14-36-24/h2-9,14-16H,10-13,17-18H2,1H3,(H2,28,34).
What are the key properties of 4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzamide?
4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzamide has a molecular weight of 532.63 g/mol, XLogP of 3.62, 10 rotatable bonds, 1 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-oxazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzamide is sourced from PubChem (CID 118515249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).