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

C22H25N7O5S2 — CID 134542070

IUPAC(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(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-c1cscn1
InChIInChI=1S/C22H25N7O5S2/c1-13-9-23-20(24-10-13)19(34-5)14(2)36(30,31)28-22-27-26-21(15-11-35-12-25-15)29(22)18-16(32-3)7-6-8-17(18)33-4/h6-12,14,19H,1-5H3,(H,27,28)/t14-,19-/m0/s1
InChIKeyMQRVPYQTHIVMHZ-LIRRHRJNSA-N
MW531.62 g/mol
LogP3.02
Rot. Bonds10

About (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(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-(1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (PubChem CID 134542070) has the molecular formula C22H25N7O5S2 and a molecular weight of 531.62 g/mol. Its IUPAC name is (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(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-(1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
PubChem CID134542070
Molecular FormulaC22H25N7O5S2
Molecular Weight531.62 g/mol
Exact Mass531.14
IUPAC Name(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(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-c1cscn1
InChIInChI=1S/C22H25N7O5S2/c1-13-9-23-20(24-10-13)19(34-5)14(2)36(30,31)28-22-27-26-21(15-11-35-12-25-15)29(22)18-16(32-3)7-6-8-17(18)33-4/h6-12,14,19H,1-5H3,(H,27,28)/t14-,19-/m0/s1
InChIKeyMQRVPYQTHIVMHZ-LIRRHRJNSA-N
XLogP3.02
TPSA143.24 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.62
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(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-(1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (CID 134542070) is (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(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-(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-(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-c1cscn1.
What is the InChIKey of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The InChIKey is MQRVPYQTHIVMHZ-LIRRHRJNSA-N. The full InChI is InChI=1S/C22H25N7O5S2/c1-13-9-23-20(24-10-13)19(34-5)14(2)36(30,31)28-22-27-26-21(15-11-35-12-25-15)29(22)18-16(32-3)7-6-8-17(18)33-4/h6-12,14,19H,1-5H3,(H,27,28)/t14-,19-/m0/s1.
What are the key properties of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(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-(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 531.62 g/mol, XLogP of 3.02, 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-(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 134542070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).