1-[8-(4-propan-2-ylsulfonylpiperazine-1-carbonyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone

C18H26N4O4S — CID 91949181

IUPAC1-[8-(4-propan-2-ylsulfonylpiperazine-1-carbonyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone
SMILESCC(=O)N1Cc2cccnc2C(C(=O)N2CCN(S(=O)(=O)C(C)C)CC2)C1
InChIInChI=1S/C18H26N4O4S/c1-13(2)27(25,26)22-9-7-20(8-10-22)18(24)16-12-21(14(3)23)11-15-5-4-6-19-17(15)16/h4-6,13,16H,7-12H2,1-3H3
InChIKeyPXBVDYJZSLRIQM-UHFFFAOYSA-N
MW394.50 g/mol
LogP0.41
Rot. Bonds3

About 1-[8-(4-propan-2-ylsulfonylpiperazine-1-carbonyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone

1-[8-(4-propan-2-ylsulfonylpiperazine-1-carbonyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone (PubChem CID 91949181) has the molecular formula C18H26N4O4S and a molecular weight of 394.50 g/mol. Its IUPAC name is 1-[8-(4-propan-2-ylsulfonylpiperazine-1-carbonyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone.

Molecular Properties

Compound Name1-[8-(4-propan-2-ylsulfonylpiperazine-1-carbonyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone
PubChem CID91949181
Molecular FormulaC18H26N4O4S
Molecular Weight394.50 g/mol
Exact Mass394.17
IUPAC Name1-[8-(4-propan-2-ylsulfonylpiperazine-1-carbonyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone
SMILESCC(=O)N1Cc2cccnc2C(C(=O)N2CCN(S(=O)(=O)C(C)C)CC2)C1
InChIInChI=1S/C18H26N4O4S/c1-13(2)27(25,26)22-9-7-20(8-10-22)18(24)16-12-21(14(3)23)11-15-5-4-6-19-17(15)16/h4-6,13,16H,7-12H2,1-3H3
InChIKeyPXBVDYJZSLRIQM-UHFFFAOYSA-N
XLogP0.41
TPSA90.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[8-(4-propan-2-ylsulfonylpiperazine-1-carbonyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone?
The IUPAC name of 1-[8-(4-propan-2-ylsulfonylpiperazine-1-carbonyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone (CID 91949181) is 1-[8-(4-propan-2-ylsulfonylpiperazine-1-carbonyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone.
What is the SMILES notation for 1-[8-(4-propan-2-ylsulfonylpiperazine-1-carbonyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone?
The canonical SMILES for 1-[8-(4-propan-2-ylsulfonylpiperazine-1-carbonyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone is CC(=O)N1Cc2cccnc2C(C(=O)N2CCN(S(=O)(=O)C(C)C)CC2)C1.
What is the InChIKey of 1-[8-(4-propan-2-ylsulfonylpiperazine-1-carbonyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone?
The InChIKey is PXBVDYJZSLRIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4S/c1-13(2)27(25,26)22-9-7-20(8-10-22)18(24)16-12-21(14(3)23)11-15-5-4-6-19-17(15)16/h4-6,13,16H,7-12H2,1-3H3.
What are the key properties of 1-[8-(4-propan-2-ylsulfonylpiperazine-1-carbonyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone?
1-[8-(4-propan-2-ylsulfonylpiperazine-1-carbonyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone has a molecular weight of 394.50 g/mol, XLogP of 0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(4-propan-2-ylsulfonylpiperazine-1-carbonyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone is sourced from PubChem (CID 91949181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).