(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide

C23H27N7O5S2 — CID 134541788

IUPAC(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(C)cn2)nnc1-c1csc(C)n1
InChIInChI=1S/C23H27N7O5S2/c1-13-10-24-21(25-11-13)20(35-6)14(2)37(31,32)29-23-28-27-22(16-12-36-15(3)26-16)30(23)19-17(33-4)8-7-9-18(19)34-5/h7-12,14,20H,1-6H3,(H,28,29)/t14-,20-/m0/s1
InChIKeyUDIGMMNKIGKSEO-XOBRGWDASA-N
MW545.65 g/mol
LogP3.33
Rot. Bonds10

About (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide

(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (PubChem CID 134541788) has the molecular formula C23H27N7O5S2 and a molecular weight of 545.65 g/mol. Its IUPAC name is (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.

Molecular Properties

Compound Name(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
PubChem CID134541788
Molecular FormulaC23H27N7O5S2
Molecular Weight545.65 g/mol
Exact Mass545.15
IUPAC Name(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(C)cn2)nnc1-c1csc(C)n1
InChIInChI=1S/C23H27N7O5S2/c1-13-10-24-21(25-11-13)20(35-6)14(2)37(31,32)29-23-28-27-22(16-12-36-15(3)26-16)30(23)19-17(33-4)8-7-9-18(19)34-5/h7-12,14,20H,1-6H3,(H,28,29)/t14-,20-/m0/s1
InChIKeyUDIGMMNKIGKSEO-XOBRGWDASA-N
XLogP3.33
TPSA143.24 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.65
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The IUPAC name of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (CID 134541788) is (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.
What is the SMILES notation for (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The canonical SMILES for (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(C)cn2)nnc1-c1csc(C)n1.
What is the InChIKey of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The InChIKey is UDIGMMNKIGKSEO-XOBRGWDASA-N. The full InChI is InChI=1S/C23H27N7O5S2/c1-13-10-24-21(25-11-13)20(35-6)14(2)37(31,32)29-23-28-27-22(16-12-36-15(3)26-16)30(23)19-17(33-4)8-7-9-18(19)34-5/h7-12,14,20H,1-6H3,(H,28,29)/t14-,20-/m0/s1.
What are the key properties of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide has a molecular weight of 545.65 g/mol, XLogP of 3.33, 10 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-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 134541788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).