(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-prop-2-enoxypropane-2-sulfonamide

C24H26FN7O5S2 — CID 134542082

IUPAC(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-prop-2-enoxypropane-2-sulfonamide
SMILESC=CCO[C@H](c1ncc(F)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2nc(C)cs2)n1-c1c(OC)cccc1OC
InChIInChI=1S/C24H26FN7O5S2/c1-6-10-37-20(21-26-11-16(25)12-27-21)15(3)39(33,34)31-24-30-29-22(23-28-14(2)13-38-23)32(24)19-17(35-4)8-7-9-18(19)36-5/h6-9,11-13,15,20H,1,10H2,2-5H3,(H,30,31)/t15-,20-/m0/s1
InChIKeyMQYJJWAGCNNZAJ-YWZLYKJASA-N
MW575.65 g/mol
LogP3.72
Rot. Bonds12

About (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-prop-2-enoxypropane-2-sulfonamide

(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-prop-2-enoxypropane-2-sulfonamide (PubChem CID 134542082) has the molecular formula C24H26FN7O5S2 and a molecular weight of 575.65 g/mol. Its IUPAC name is (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-prop-2-enoxypropane-2-sulfonamide.

Molecular Properties

Compound Name(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-prop-2-enoxypropane-2-sulfonamide
PubChem CID134542082
Molecular FormulaC24H26FN7O5S2
Molecular Weight575.65 g/mol
Exact Mass575.14
IUPAC Name(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-prop-2-enoxypropane-2-sulfonamide
SMILESC=CCO[C@H](c1ncc(F)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2nc(C)cs2)n1-c1c(OC)cccc1OC
InChIInChI=1S/C24H26FN7O5S2/c1-6-10-37-20(21-26-11-16(25)12-27-21)15(3)39(33,34)31-24-30-29-22(23-28-14(2)13-38-23)32(24)19-17(35-4)8-7-9-18(19)36-5/h6-9,11-13,15,20H,1,10H2,2-5H3,(H,30,31)/t15-,20-/m0/s1
InChIKeyMQYJJWAGCNNZAJ-YWZLYKJASA-N
XLogP3.72
TPSA143.24 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.65
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-prop-2-enoxypropane-2-sulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-prop-2-enoxypropane-2-sulfonamide?
The IUPAC name of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-prop-2-enoxypropane-2-sulfonamide (CID 134542082) is (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-prop-2-enoxypropane-2-sulfonamide.
What is the SMILES notation for (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-prop-2-enoxypropane-2-sulfonamide?
The canonical SMILES for (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-prop-2-enoxypropane-2-sulfonamide is C=CCO[C@H](c1ncc(F)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2nc(C)cs2)n1-c1c(OC)cccc1OC.
What is the InChIKey of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-prop-2-enoxypropane-2-sulfonamide?
The InChIKey is MQYJJWAGCNNZAJ-YWZLYKJASA-N. The full InChI is InChI=1S/C24H26FN7O5S2/c1-6-10-37-20(21-26-11-16(25)12-27-21)15(3)39(33,34)31-24-30-29-22(23-28-14(2)13-38-23)32(24)19-17(35-4)8-7-9-18(19)36-5/h6-9,11-13,15,20H,1,10H2,2-5H3,(H,30,31)/t15-,20-/m0/s1.
What are the key properties of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-prop-2-enoxypropane-2-sulfonamide?
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-prop-2-enoxypropane-2-sulfonamide has a molecular weight of 575.65 g/mol, XLogP of 3.72, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-prop-2-enoxypropane-2-sulfonamide is sourced from PubChem (CID 134542082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).