(2-methylsulfanyl-3-pyridinyl)-[4-[5-methyl-4-(thiomorpholine-4-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]methanone

C21H26N4O3S2 — CID 53168425

IUPAC(2-methylsulfanyl-3-pyridinyl)-[4-[5-methyl-4-(thiomorpholine-4-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]methanone
SMILESCSc1ncccc1C(=O)N1CCC(c2nc(C(=O)N3CCSCC3)c(C)o2)CC1
InChIInChI=1S/C21H26N4O3S2/c1-14-17(21(27)25-10-12-30-13-11-25)23-18(28-14)15-5-8-24(9-6-15)20(26)16-4-3-7-22-19(16)29-2/h3-4,7,15H,5-6,8-13H2,1-2H3
InChIKeyRWOYVGONVOYXPU-UHFFFAOYSA-N
MW446.60 g/mol
LogP3.31
Rot. Bonds4

About (2-methylsulfanyl-3-pyridinyl)-[4-[5-methyl-4-(thiomorpholine-4-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]methanone

(2-methylsulfanyl-3-pyridinyl)-[4-[5-methyl-4-(thiomorpholine-4-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]methanone (PubChem CID 53168425) has the molecular formula C21H26N4O3S2 and a molecular weight of 446.60 g/mol. Its IUPAC name is (2-methylsulfanyl-3-pyridinyl)-[4-[5-methyl-4-(thiomorpholine-4-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-methylsulfanyl-3-pyridinyl)-[4-[5-methyl-4-(thiomorpholine-4-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]methanone
PubChem CID53168425
Molecular FormulaC21H26N4O3S2
Molecular Weight446.60 g/mol
Exact Mass446.14
IUPAC Name(2-methylsulfanyl-3-pyridinyl)-[4-[5-methyl-4-(thiomorpholine-4-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]methanone
SMILESCSc1ncccc1C(=O)N1CCC(c2nc(C(=O)N3CCSCC3)c(C)o2)CC1
InChIInChI=1S/C21H26N4O3S2/c1-14-17(21(27)25-10-12-30-13-11-25)23-18(28-14)15-5-8-24(9-6-15)20(26)16-4-3-7-22-19(16)29-2/h3-4,7,15H,5-6,8-13H2,1-2H3
InChIKeyRWOYVGONVOYXPU-UHFFFAOYSA-N
XLogP3.31
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-methylsulfanyl-3-pyridinyl)-[4-[5-methyl-4-(thiomorpholine-4-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]methanone?
The IUPAC name of (2-methylsulfanyl-3-pyridinyl)-[4-[5-methyl-4-(thiomorpholine-4-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]methanone (CID 53168425) is (2-methylsulfanyl-3-pyridinyl)-[4-[5-methyl-4-(thiomorpholine-4-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2-methylsulfanyl-3-pyridinyl)-[4-[5-methyl-4-(thiomorpholine-4-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2-methylsulfanyl-3-pyridinyl)-[4-[5-methyl-4-(thiomorpholine-4-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]methanone is CSc1ncccc1C(=O)N1CCC(c2nc(C(=O)N3CCSCC3)c(C)o2)CC1.
What is the InChIKey of (2-methylsulfanyl-3-pyridinyl)-[4-[5-methyl-4-(thiomorpholine-4-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]methanone?
The InChIKey is RWOYVGONVOYXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S2/c1-14-17(21(27)25-10-12-30-13-11-25)23-18(28-14)15-5-8-24(9-6-15)20(26)16-4-3-7-22-19(16)29-2/h3-4,7,15H,5-6,8-13H2,1-2H3.
What are the key properties of (2-methylsulfanyl-3-pyridinyl)-[4-[5-methyl-4-(thiomorpholine-4-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]methanone?
(2-methylsulfanyl-3-pyridinyl)-[4-[5-methyl-4-(thiomorpholine-4-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 446.60 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfanyl-3-pyridinyl)-[4-[5-methyl-4-(thiomorpholine-4-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 53168425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).