5-[3-(1-methylsulfonylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1H-pyridin-2-one

C18H24N6O4S — CID 146048466

IUPAC5-[3-(1-methylsulfonylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1H-pyridin-2-one
SMILESCS(=O)(=O)N1CCC(c2nnc3n2CCN(C(=O)c2ccc(=O)[nH]c2)CC3)CC1
InChIInChI=1S/C18H24N6O4S/c1-29(27,28)23-8-4-13(5-9-23)17-21-20-15-6-7-22(10-11-24(15)17)18(26)14-2-3-16(25)19-12-14/h2-3,12-13H,4-11H2,1H3,(H,19,25)
InChIKeyHBHSROLGJHXBCL-UHFFFAOYSA-N
MW420.50 g/mol
LogP-0.20
Rot. Bonds3

About 5-[3-(1-methylsulfonylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1H-pyridin-2-one

5-[3-(1-methylsulfonylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1H-pyridin-2-one (PubChem CID 146048466) has the molecular formula C18H24N6O4S and a molecular weight of 420.50 g/mol. Its IUPAC name is 5-[3-(1-methylsulfonylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[3-(1-methylsulfonylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1H-pyridin-2-one
PubChem CID146048466
Molecular FormulaC18H24N6O4S
Molecular Weight420.50 g/mol
Exact Mass420.16
IUPAC Name5-[3-(1-methylsulfonylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1H-pyridin-2-one
SMILESCS(=O)(=O)N1CCC(c2nnc3n2CCN(C(=O)c2ccc(=O)[nH]c2)CC3)CC1
InChIInChI=1S/C18H24N6O4S/c1-29(27,28)23-8-4-13(5-9-23)17-21-20-15-6-7-22(10-11-24(15)17)18(26)14-2-3-16(25)19-12-14/h2-3,12-13H,4-11H2,1H3,(H,19,25)
InChIKeyHBHSROLGJHXBCL-UHFFFAOYSA-N
XLogP-0.20
TPSA121.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[3-(1-methylsulfonylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1H-pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1-methylsulfonylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1H-pyridin-2-one?
The IUPAC name of 5-[3-(1-methylsulfonylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1H-pyridin-2-one (CID 146048466) is 5-[3-(1-methylsulfonylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[3-(1-methylsulfonylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1H-pyridin-2-one?
The canonical SMILES for 5-[3-(1-methylsulfonylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1H-pyridin-2-one is CS(=O)(=O)N1CCC(c2nnc3n2CCN(C(=O)c2ccc(=O)[nH]c2)CC3)CC1.
What is the InChIKey of 5-[3-(1-methylsulfonylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1H-pyridin-2-one?
The InChIKey is HBHSROLGJHXBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O4S/c1-29(27,28)23-8-4-13(5-9-23)17-21-20-15-6-7-22(10-11-24(15)17)18(26)14-2-3-16(25)19-12-14/h2-3,12-13H,4-11H2,1H3,(H,19,25).
What are the key properties of 5-[3-(1-methylsulfonylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1H-pyridin-2-one?
5-[3-(1-methylsulfonylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1H-pyridin-2-one has a molecular weight of 420.50 g/mol, XLogP of -0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1-methylsulfonylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 146048466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).