N-[5-cyclobutyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-5-methoxy-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide

C25H33N7O5S — CID 134523564

IUPACN-[5-cyclobutyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-5-methoxy-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)C2CC(OC)CN(c3ncc(C)cn3)C2)nnc1C1CCC1
InChIInChI=1S/C25H33N7O5S/c1-16-12-26-24(27-13-16)31-14-18(35-2)11-19(15-31)38(33,34)30-25-29-28-23(17-7-5-8-17)32(25)22-20(36-3)9-6-10-21(22)37-4/h6,9-10,12-13,17-19H,5,7-8,11,14-15H2,1-4H3,(H,29,30)
InChIKeyVZPDQHZRQXBAKD-UHFFFAOYSA-N
MW543.65 g/mol
LogP2.69
Rot. Bonds9

About N-[5-cyclobutyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-5-methoxy-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide

N-[5-cyclobutyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-5-methoxy-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide (PubChem CID 134523564) has the molecular formula C25H33N7O5S and a molecular weight of 543.65 g/mol. Its IUPAC name is N-[5-cyclobutyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-5-methoxy-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide.

Molecular Properties

Compound NameN-[5-cyclobutyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-5-methoxy-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide
PubChem CID134523564
Molecular FormulaC25H33N7O5S
Molecular Weight543.65 g/mol
Exact Mass543.23
IUPAC NameN-[5-cyclobutyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-5-methoxy-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)C2CC(OC)CN(c3ncc(C)cn3)C2)nnc1C1CCC1
InChIInChI=1S/C25H33N7O5S/c1-16-12-26-24(27-13-16)31-14-18(35-2)11-19(15-31)38(33,34)30-25-29-28-23(17-7-5-8-17)32(25)22-20(36-3)9-6-10-21(22)37-4/h6,9-10,12-13,17-19H,5,7-8,11,14-15H2,1-4H3,(H,29,30)
InChIKeyVZPDQHZRQXBAKD-UHFFFAOYSA-N
XLogP2.69
TPSA133.59 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.65
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

N-[4-(2,6-dimethoxyphenyl)-5-[(2R)-oxolan-2-yl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidine-3-sulfonamide
CID 140875634
N-[4-(2,6-dimethoxyphenyl)-5-[(2S)-1,4-dioxan-2-yl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide
CID 140875632
(3S,5R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-5-methoxy-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide
CID 146417051
(3S,5R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide
CID 134542739
(3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-5-hydroxy-1-(5-methoxypyrimidin-2-yl)piperidine-3-sulfonamide
CID 134542922
N-[5-cyclobutyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide
CID 139508979
(3S,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfamoyl]-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxamide
CID 134543650
(3R,5R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidine-3-sulfonamide
CID 122702066
(3S,5R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide
CID 122701411
N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide
CID 134522763
N-[5-(3-chlorocyclobutyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 153434919
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(1S,3S)-3-methoxycyclopentyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 139509033

Frequently Asked Questions

What is the IUPAC name of N-[5-cyclobutyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-5-methoxy-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide?
The IUPAC name of N-[5-cyclobutyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-5-methoxy-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide (CID 134523564) is N-[5-cyclobutyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-5-methoxy-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide.
What is the SMILES notation for N-[5-cyclobutyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-5-methoxy-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide?
The canonical SMILES for N-[5-cyclobutyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-5-methoxy-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)C2CC(OC)CN(c3ncc(C)cn3)C2)nnc1C1CCC1.
What is the InChIKey of N-[5-cyclobutyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-5-methoxy-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide?
The InChIKey is VZPDQHZRQXBAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O5S/c1-16-12-26-24(27-13-16)31-14-18(35-2)11-19(15-31)38(33,34)30-25-29-28-23(17-7-5-8-17)32(25)22-20(36-3)9-6-10-21(22)37-4/h6,9-10,12-13,17-19H,5,7-8,11,14-15H2,1-4H3,(H,29,30).
What are the key properties of N-[5-cyclobutyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-5-methoxy-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide?
N-[5-cyclobutyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-5-methoxy-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide has a molecular weight of 543.65 g/mol, XLogP of 2.69, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyclobutyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-5-methoxy-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide is sourced from PubChem (CID 134523564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).