N-[4-(2,6-dimethoxyphenyl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfinamide;ethane

C25H36N6O4S — CID 145397030

IUPACN-[4-(2,6-dimethoxyphenyl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfinamide;ethane
SMILESCC.COc1cccc(OC)c1-n1c(NS(=O)C(C)C(C)c2ncc(C)cn2)nnc1C1CCOC1
InChIInChI=1S/C23H30N6O4S.C2H6/c1-14-11-24-21(25-12-14)15(2)16(3)34(30)28-23-27-26-22(17-9-10-33-13-17)29(23)20-18(31-4)7-6-8-19(20)32-5;1-2/h6-8,11-12,15-17H,9-10,13H2,1-5H3,(H,27,28);1-2H3
InChIKeyWQPQCUBLLNXNNH-UHFFFAOYSA-N
MW516.67 g/mol
LogP4.18
Rot. Bonds9

About N-[4-(2,6-dimethoxyphenyl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfinamide;ethane

N-[4-(2,6-dimethoxyphenyl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfinamide;ethane (PubChem CID 145397030) has the molecular formula C25H36N6O4S and a molecular weight of 516.67 g/mol. Its IUPAC name is N-[4-(2,6-dimethoxyphenyl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfinamide;ethane.

Molecular Properties

Compound NameN-[4-(2,6-dimethoxyphenyl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfinamide;ethane
PubChem CID145397030
Molecular FormulaC25H36N6O4S
Molecular Weight516.67 g/mol
Exact Mass516.25
IUPAC NameN-[4-(2,6-dimethoxyphenyl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfinamide;ethane
SMILESCC.COc1cccc(OC)c1-n1c(NS(=O)C(C)C(C)c2ncc(C)cn2)nnc1C1CCOC1
InChIInChI=1S/C23H30N6O4S.C2H6/c1-14-11-24-21(25-12-14)15(2)16(3)34(30)28-23-27-26-22(17-9-10-33-13-17)29(23)20-18(31-4)7-6-8-19(20)32-5;1-2/h6-8,11-12,15-17H,9-10,13H2,1-5H3,(H,27,28);1-2H3
InChIKeyWQPQCUBLLNXNNH-UHFFFAOYSA-N
XLogP4.18
TPSA113.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.67
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[4-(2,6-dimethoxyphenyl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfinamide;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide
CID 155052165
(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-N-[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 140875643
N-[4-(2,6-dimethoxyphenyl)-5-(oxolan-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfinamide
CID 145397144
4-(2,6-dimethoxyphenyl)-N-[3-(5-methylpyrimidin-2-yl)butan-2-ylsulfanyl]-5-(oxolan-2-yl)-1,2,4-triazol-3-amine
CID 155052164
4-(2,6-dimethoxyphenyl)-N-[1-(5-methylpyrazin-2-yl)propan-2-ylsulfanyl]-5-(oxolan-3-yl)-1,2,4-triazol-3-amine;propan-2-ol
CID 145397243
(1S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)ethanesulfinamide
CID 155481636
5-chloro-2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine;5-chloro-2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-[(3R)-oxan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine
CID 161049575
(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)propan-1-ol;(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)propan-1-ol
CID 159978416
5-chloro-2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine
CID 146822181
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(2-methoxyethoxy)-1-(5-methylpyrimidin-2-yl)propane-2-sulfinamide
CID 155417590
2-[(2R,3S)-3-[[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
CID 159937688
N-[4-(2,6-dimethoxyphenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfinamide
CID 145191141

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dimethoxyphenyl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfinamide;ethane?
The IUPAC name of N-[4-(2,6-dimethoxyphenyl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfinamide;ethane (CID 145397030) is N-[4-(2,6-dimethoxyphenyl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfinamide;ethane.
What is the SMILES notation for N-[4-(2,6-dimethoxyphenyl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfinamide;ethane?
The canonical SMILES for N-[4-(2,6-dimethoxyphenyl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfinamide;ethane is CC.COc1cccc(OC)c1-n1c(NS(=O)C(C)C(C)c2ncc(C)cn2)nnc1C1CCOC1.
What is the InChIKey of N-[4-(2,6-dimethoxyphenyl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfinamide;ethane?
The InChIKey is WQPQCUBLLNXNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O4S.C2H6/c1-14-11-24-21(25-12-14)15(2)16(3)34(30)28-23-27-26-22(17-9-10-33-13-17)29(23)20-18(31-4)7-6-8-19(20)32-5;1-2/h6-8,11-12,15-17H,9-10,13H2,1-5H3,(H,27,28);1-2H3.
What are the key properties of N-[4-(2,6-dimethoxyphenyl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfinamide;ethane?
N-[4-(2,6-dimethoxyphenyl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfinamide;ethane has a molecular weight of 516.67 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,6-dimethoxyphenyl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfinamide;ethane is sourced from PubChem (CID 145397030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).