4-(6-butan-2-yl-3-pyridinyl)-1-(2-methylsulfanylethyl)-1,4-diazepan-5-one

C17H27N3OS — CID 139539044

IUPAC4-(6-butan-2-yl-3-pyridinyl)-1-(2-methylsulfanylethyl)-1,4-diazepan-5-one
SMILESCCC(C)c1ccc(N2CCN(CCSC)CCC2=O)cn1
InChIInChI=1S/C17H27N3OS/c1-4-14(2)16-6-5-15(13-18-16)20-10-9-19(11-12-22-3)8-7-17(20)21/h5-6,13-14H,4,7-12H2,1-3H3
InChIKeyVGRIYCUYRRPLTQ-UHFFFAOYSA-N
MW321.49 g/mol
LogP3.00
Rot. Bonds6

About 4-(6-butan-2-yl-3-pyridinyl)-1-(2-methylsulfanylethyl)-1,4-diazepan-5-one

4-(6-butan-2-yl-3-pyridinyl)-1-(2-methylsulfanylethyl)-1,4-diazepan-5-one (PubChem CID 139539044) has the molecular formula C17H27N3OS and a molecular weight of 321.49 g/mol. Its IUPAC name is 4-(6-butan-2-yl-3-pyridinyl)-1-(2-methylsulfanylethyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(6-butan-2-yl-3-pyridinyl)-1-(2-methylsulfanylethyl)-1,4-diazepan-5-one
PubChem CID139539044
Molecular FormulaC17H27N3OS
Molecular Weight321.49 g/mol
Exact Mass321.19
IUPAC Name4-(6-butan-2-yl-3-pyridinyl)-1-(2-methylsulfanylethyl)-1,4-diazepan-5-one
SMILESCCC(C)c1ccc(N2CCN(CCSC)CCC2=O)cn1
InChIInChI=1S/C17H27N3OS/c1-4-14(2)16-6-5-15(13-18-16)20-10-9-19(11-12-22-3)8-7-17(20)21/h5-6,13-14H,4,7-12H2,1-3H3
InChIKeyVGRIYCUYRRPLTQ-UHFFFAOYSA-N
XLogP3.00
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(6-butan-2-yl-3-pyridinyl)-1-(2-methylsulfanylethyl)-1,4-diazepan-5-one?
The IUPAC name of 4-(6-butan-2-yl-3-pyridinyl)-1-(2-methylsulfanylethyl)-1,4-diazepan-5-one (CID 139539044) is 4-(6-butan-2-yl-3-pyridinyl)-1-(2-methylsulfanylethyl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-(6-butan-2-yl-3-pyridinyl)-1-(2-methylsulfanylethyl)-1,4-diazepan-5-one?
The canonical SMILES for 4-(6-butan-2-yl-3-pyridinyl)-1-(2-methylsulfanylethyl)-1,4-diazepan-5-one is CCC(C)c1ccc(N2CCN(CCSC)CCC2=O)cn1.
What is the InChIKey of 4-(6-butan-2-yl-3-pyridinyl)-1-(2-methylsulfanylethyl)-1,4-diazepan-5-one?
The InChIKey is VGRIYCUYRRPLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3OS/c1-4-14(2)16-6-5-15(13-18-16)20-10-9-19(11-12-22-3)8-7-17(20)21/h5-6,13-14H,4,7-12H2,1-3H3.
What are the key properties of 4-(6-butan-2-yl-3-pyridinyl)-1-(2-methylsulfanylethyl)-1,4-diazepan-5-one?
4-(6-butan-2-yl-3-pyridinyl)-1-(2-methylsulfanylethyl)-1,4-diazepan-5-one has a molecular weight of 321.49 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-butan-2-yl-3-pyridinyl)-1-(2-methylsulfanylethyl)-1,4-diazepan-5-one is sourced from PubChem (CID 139539044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).