2-[4-(5-methyl-1-propylpyrazole-4-carbonyl)morpholin-3-yl]-1-thiomorpholin-4-ylethanone

C18H28N4O3S — CID 56889654

IUPAC2-[4-(5-methyl-1-propylpyrazole-4-carbonyl)morpholin-3-yl]-1-thiomorpholin-4-ylethanone
SMILESCCCn1ncc(C(=O)N2CCOCC2CC(=O)N2CCSCC2)c1C
InChIInChI=1S/C18H28N4O3S/c1-3-4-22-14(2)16(12-19-22)18(24)21-5-8-25-13-15(21)11-17(23)20-6-9-26-10-7-20/h12,15H,3-11,13H2,1-2H3
InChIKeyKSJYKAPGRPQQKG-UHFFFAOYSA-N
MW380.51 g/mol
LogP1.41
Rot. Bonds5

About 2-[4-(5-methyl-1-propylpyrazole-4-carbonyl)morpholin-3-yl]-1-thiomorpholin-4-ylethanone

2-[4-(5-methyl-1-propylpyrazole-4-carbonyl)morpholin-3-yl]-1-thiomorpholin-4-ylethanone (PubChem CID 56889654) has the molecular formula C18H28N4O3S and a molecular weight of 380.51 g/mol. Its IUPAC name is 2-[4-(5-methyl-1-propylpyrazole-4-carbonyl)morpholin-3-yl]-1-thiomorpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-(5-methyl-1-propylpyrazole-4-carbonyl)morpholin-3-yl]-1-thiomorpholin-4-ylethanone
PubChem CID56889654
Molecular FormulaC18H28N4O3S
Molecular Weight380.51 g/mol
Exact Mass380.19
IUPAC Name2-[4-(5-methyl-1-propylpyrazole-4-carbonyl)morpholin-3-yl]-1-thiomorpholin-4-ylethanone
SMILESCCCn1ncc(C(=O)N2CCOCC2CC(=O)N2CCSCC2)c1C
InChIInChI=1S/C18H28N4O3S/c1-3-4-22-14(2)16(12-19-22)18(24)21-5-8-25-13-15(21)11-17(23)20-6-9-26-10-7-20/h12,15H,3-11,13H2,1-2H3
InChIKeyKSJYKAPGRPQQKG-UHFFFAOYSA-N
XLogP1.41
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-methyl-1-propylpyrazole-4-carbonyl)morpholin-3-yl]-1-thiomorpholin-4-ylethanone?
The IUPAC name of 2-[4-(5-methyl-1-propylpyrazole-4-carbonyl)morpholin-3-yl]-1-thiomorpholin-4-ylethanone (CID 56889654) is 2-[4-(5-methyl-1-propylpyrazole-4-carbonyl)morpholin-3-yl]-1-thiomorpholin-4-ylethanone.
What is the SMILES notation for 2-[4-(5-methyl-1-propylpyrazole-4-carbonyl)morpholin-3-yl]-1-thiomorpholin-4-ylethanone?
The canonical SMILES for 2-[4-(5-methyl-1-propylpyrazole-4-carbonyl)morpholin-3-yl]-1-thiomorpholin-4-ylethanone is CCCn1ncc(C(=O)N2CCOCC2CC(=O)N2CCSCC2)c1C.
What is the InChIKey of 2-[4-(5-methyl-1-propylpyrazole-4-carbonyl)morpholin-3-yl]-1-thiomorpholin-4-ylethanone?
The InChIKey is KSJYKAPGRPQQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3S/c1-3-4-22-14(2)16(12-19-22)18(24)21-5-8-25-13-15(21)11-17(23)20-6-9-26-10-7-20/h12,15H,3-11,13H2,1-2H3.
What are the key properties of 2-[4-(5-methyl-1-propylpyrazole-4-carbonyl)morpholin-3-yl]-1-thiomorpholin-4-ylethanone?
2-[4-(5-methyl-1-propylpyrazole-4-carbonyl)morpholin-3-yl]-1-thiomorpholin-4-ylethanone has a molecular weight of 380.51 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-methyl-1-propylpyrazole-4-carbonyl)morpholin-3-yl]-1-thiomorpholin-4-ylethanone is sourced from PubChem (CID 56889654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).