2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)propan-1-one

C25H34N4O3S — CID 162658962

IUPAC2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)propan-1-one
SMILESCC(C(=O)N1CCc2cccnc2C1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C25H34N4O3S/c1-19(24(30)28-13-11-20-6-5-12-26-23(20)18-28)27-14-16-29(17-15-27)33(31,32)22-9-7-21(8-10-22)25(2,3)4/h5-10,12,19H,11,13-18H2,1-4H3
InChIKeyTYBZZNDHLMLJTR-UHFFFAOYSA-N
MW470.64 g/mol
LogP2.66
Rot. Bonds4

About 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)propan-1-one

2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)propan-1-one (PubChem CID 162658962) has the molecular formula C25H34N4O3S and a molecular weight of 470.64 g/mol. Its IUPAC name is 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)propan-1-one.

Molecular Properties

Compound Name2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)propan-1-one
PubChem CID162658962
Molecular FormulaC25H34N4O3S
Molecular Weight470.64 g/mol
Exact Mass470.24
IUPAC Name2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)propan-1-one
SMILESCC(C(=O)N1CCc2cccnc2C1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C25H34N4O3S/c1-19(24(30)28-13-11-20-6-5-12-26-23(20)18-28)27-14-16-29(17-15-27)33(31,32)22-9-7-21(8-10-22)25(2,3)4/h5-10,12,19H,11,13-18H2,1-4H3
InChIKeyTYBZZNDHLMLJTR-UHFFFAOYSA-N
XLogP2.66
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)propan-1-one?
The IUPAC name of 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)propan-1-one (CID 162658962) is 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)propan-1-one.
What is the SMILES notation for 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)propan-1-one?
The canonical SMILES for 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)propan-1-one is CC(C(=O)N1CCc2cccnc2C1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)propan-1-one?
The InChIKey is TYBZZNDHLMLJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3S/c1-19(24(30)28-13-11-20-6-5-12-26-23(20)18-28)27-14-16-29(17-15-27)33(31,32)22-9-7-21(8-10-22)25(2,3)4/h5-10,12,19H,11,13-18H2,1-4H3.
What are the key properties of 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)propan-1-one?
2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)propan-1-one has a molecular weight of 470.64 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)propan-1-one is sourced from PubChem (CID 162658962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).