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

C24H33N5O3S — CID 45172347

IUPAC[3-[5-methyl-2-(2-morpholin-4-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESCc1cnc(SCCN2CCOCC2)nc1C1CCCN(C(=O)c2noc3c2CCCC3)C1
InChIInChI=1S/C24H33N5O3S/c1-17-15-25-24(33-14-11-28-9-12-31-13-10-28)26-21(17)18-5-4-8-29(16-18)23(30)22-19-6-2-3-7-20(19)32-27-22/h15,18H,2-14,16H2,1H3
InChIKeyKXRFGQFNRWBUEF-UHFFFAOYSA-N
MW471.63 g/mol
LogP3.10
Rot. Bonds6

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

[3-[5-methyl-2-(2-morpholin-4-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (PubChem CID 45172347) has the molecular formula C24H33N5O3S and a molecular weight of 471.63 g/mol. Its IUPAC name is [3-[5-methyl-2-(2-morpholin-4-ylethylsulfanyl)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-(2-morpholin-4-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
PubChem CID45172347
Molecular FormulaC24H33N5O3S
Molecular Weight471.63 g/mol
Exact Mass471.23
IUPAC Name[3-[5-methyl-2-(2-morpholin-4-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESCc1cnc(SCCN2CCOCC2)nc1C1CCCN(C(=O)c2noc3c2CCCC3)C1
InChIInChI=1S/C24H33N5O3S/c1-17-15-25-24(33-14-11-28-9-12-31-13-10-28)26-21(17)18-5-4-8-29(16-18)23(30)22-19-6-2-3-7-20(19)32-27-22/h15,18H,2-14,16H2,1H3
InChIKeyKXRFGQFNRWBUEF-UHFFFAOYSA-N
XLogP3.10
TPSA84.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.63
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [3-[5-methyl-2-(2-morpholin-4-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone with MolForge

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Related Compounds

[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
N-((1-(5-fluoropyrimidin-2-yl)piperidin-4-yl)methyl)-4,5,6,7-tetrahydrobenzo[d]isoxazole-3-carboxamide
CID 91814118
(3-((5-Fluoropyrimidin-2-yl)oxy)piperidin-1-yl)(4,5,6,7-tetrahydrobenzo[d]isoxazol-3-yl)methanone
CID 122258499
(4,5,6,7-Tetrahydrobenzo[d]isoxazol-3-yl)(3-((4-(trifluoromethyl)pyrimidin-2-yl)oxy)piperidin-1-yl)methanone
CID 122267618
[2-[2-(6-Methylpyrimidin-4-yl)ethyl]morpholin-4-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 110116486
5-Methyl(4,5,6,7-tetrahydrobenzo[2,1-d]isoxazol-3-yl) 4-pyrimidin-2-ylpiperazi nyl ketone
CID 17254479
[(3R)-3-[5-methyl-2-(2-morpholin-4-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 28309282
[(3S)-3-[5-methyl-2-(2-morpholin-4-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 28309283
[(5R)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 29056627
[(5S)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 29056628
(4-Pyrimidin-2-ylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 56816993
4-Morpholin-4-yl-7-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 70717992

Frequently Asked Questions

What is the IUPAC name of [3-[5-methyl-2-(2-morpholin-4-ylethylsulfanyl)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-(2-morpholin-4-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (CID 45172347) is [3-[5-methyl-2-(2-morpholin-4-ylethylsulfanyl)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-(2-morpholin-4-ylethylsulfanyl)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-(2-morpholin-4-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is Cc1cnc(SCCN2CCOCC2)nc1C1CCCN(C(=O)c2noc3c2CCCC3)C1.
What is the InChIKey of [3-[5-methyl-2-(2-morpholin-4-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The InChIKey is KXRFGQFNRWBUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3S/c1-17-15-25-24(33-14-11-28-9-12-31-13-10-28)26-21(17)18-5-4-8-29(16-18)23(30)22-19-6-2-3-7-20(19)32-27-22/h15,18H,2-14,16H2,1H3.
What are the key properties of [3-[5-methyl-2-(2-morpholin-4-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
[3-[5-methyl-2-(2-morpholin-4-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone has a molecular weight of 471.63 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-methyl-2-(2-morpholin-4-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is sourced from PubChem (CID 45172347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).