[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

C24H27N5O2S — CID 45166270

IUPAC[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESCc1cnc(SCc2ccccn2)nc1C1CCCN(C(=O)c2noc3c2CCCC3)C1
InChIInChI=1S/C24H27N5O2S/c1-16-13-26-24(32-15-18-8-4-5-11-25-18)27-21(16)17-7-6-12-29(14-17)23(30)22-19-9-2-3-10-20(19)31-28-22/h4-5,8,11,13,17H,2-3,6-7,9-10,12,14-15H2,1H3
InChIKeyWECPEXQWDYELIK-UHFFFAOYSA-N
MW449.58 g/mol
LogP4.36
Rot. Bonds5

About [3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (PubChem CID 45166270) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is [3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.

Molecular Properties

Compound Name[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
PubChem CID45166270
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC Name[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESCc1cnc(SCc2ccccn2)nc1C1CCCN(C(=O)c2noc3c2CCCC3)C1
InChIInChI=1S/C24H27N5O2S/c1-16-13-26-24(32-15-18-8-4-5-11-25-18)27-21(16)17-7-6-12-29(14-17)23(30)22-19-9-2-3-10-20(19)31-28-22/h4-5,8,11,13,17H,2-3,6-7,9-10,12,14-15H2,1H3
InChIKeyWECPEXQWDYELIK-UHFFFAOYSA-N
XLogP4.36
TPSA85.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The IUPAC name of [3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (CID 45166270) is [3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.
What is the SMILES notation for [3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The canonical SMILES for [3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is Cc1cnc(SCc2ccccn2)nc1C1CCCN(C(=O)c2noc3c2CCCC3)C1.
What is the InChIKey of [3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The InChIKey is WECPEXQWDYELIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-16-13-26-24(32-15-18-8-4-5-11-25-18)27-21(16)17-7-6-12-29(14-17)23(30)22-19-9-2-3-10-20(19)31-28-22/h4-5,8,11,13,17H,2-3,6-7,9-10,12,14-15H2,1H3.
What are the key properties of [3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone has a molecular weight of 449.58 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is sourced from PubChem (CID 45166270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).