dimethylphosphane;formamide;3-(oxan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one

C21H38N3O4PS — CID 170757881

IUPACdimethylphosphane;formamide;3-(oxan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one
SMILESCC(CC(=O)N1CCC(c2nccs2)CC1)OCC1CCOCC1.CPC.NC=O
InChIInChI=1S/C18H28N2O3S.C2H7P.CH3NO/c1-14(23-13-15-4-9-22-10-5-15)12-17(21)20-7-2-16(3-8-20)18-19-6-11-24-18;1-3-2;2-1-3/h6,11,14-16H,2-5,7-10,12-13H2,1H3;3H,1-2H3;1H,(H2,2,3)
InChIKeyHIKMFMYYKNIWOE-UHFFFAOYSA-N
MW459.59 g/mol
LogP3.10
Rot. Bonds6

About dimethylphosphane;formamide;3-(oxan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one

dimethylphosphane;formamide;3-(oxan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one (PubChem CID 170757881) has the molecular formula C21H38N3O4PS and a molecular weight of 459.59 g/mol. Its IUPAC name is dimethylphosphane;formamide;3-(oxan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Namedimethylphosphane;formamide;3-(oxan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one
PubChem CID170757881
Molecular FormulaC21H38N3O4PS
Molecular Weight459.59 g/mol
Exact Mass459.23
IUPAC Namedimethylphosphane;formamide;3-(oxan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one
SMILESCC(CC(=O)N1CCC(c2nccs2)CC1)OCC1CCOCC1.CPC.NC=O
InChIInChI=1S/C18H28N2O3S.C2H7P.CH3NO/c1-14(23-13-15-4-9-22-10-5-15)12-17(21)20-7-2-16(3-8-20)18-19-6-11-24-18;1-3-2;2-1-3/h6,11,14-16H,2-5,7-10,12-13H2,1H3;3H,1-2H3;1H,(H2,2,3)
InChIKeyHIKMFMYYKNIWOE-UHFFFAOYSA-N
XLogP3.10
TPSA94.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethylphosphane;formamide;3-(oxan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of dimethylphosphane;formamide;3-(oxan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one (CID 170757881) is dimethylphosphane;formamide;3-(oxan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for dimethylphosphane;formamide;3-(oxan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for dimethylphosphane;formamide;3-(oxan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one is CC(CC(=O)N1CCC(c2nccs2)CC1)OCC1CCOCC1.CPC.NC=O.
What is the InChIKey of dimethylphosphane;formamide;3-(oxan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one?
The InChIKey is HIKMFMYYKNIWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S.C2H7P.CH3NO/c1-14(23-13-15-4-9-22-10-5-15)12-17(21)20-7-2-16(3-8-20)18-19-6-11-24-18;1-3-2;2-1-3/h6,11,14-16H,2-5,7-10,12-13H2,1H3;3H,1-2H3;1H,(H2,2,3).
What are the key properties of dimethylphosphane;formamide;3-(oxan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one?
dimethylphosphane;formamide;3-(oxan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one has a molecular weight of 459.59 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylphosphane;formamide;3-(oxan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 170757881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).