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

C25H29N7O5S2 — CID 134541170

IUPAC(1R,2S)-N-[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(2,6-dimethoxyphenyl)-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-c1nc(C2CC2)cs1
InChIInChI=1S/C25H29N7O5S2/c1-14-11-26-22(27-12-14)21(37-5)15(2)39(33,34)31-25-30-29-23(24-28-17(13-38-24)16-9-10-16)32(25)20-18(35-3)7-6-8-19(20)36-4/h6-8,11-13,15-16,21H,9-10H2,1-5H3,(H,30,31)/t15-,21-/m0/s1
InChIKeyJFZOQANZOSBAKI-BTYIYWSLSA-N
MW571.69 g/mol
LogP3.90
Rot. Bonds11

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

(1R,2S)-N-[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (PubChem CID 134541170) has the molecular formula C25H29N7O5S2 and a molecular weight of 571.69 g/mol. Its IUPAC name is (1R,2S)-N-[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.

Molecular Properties

Compound Name(1R,2S)-N-[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
PubChem CID134541170
Molecular FormulaC25H29N7O5S2
Molecular Weight571.69 g/mol
Exact Mass571.17
IUPAC Name(1R,2S)-N-[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(2,6-dimethoxyphenyl)-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-c1nc(C2CC2)cs1
InChIInChI=1S/C25H29N7O5S2/c1-14-11-26-22(27-12-14)21(37-5)15(2)39(33,34)31-25-30-29-23(24-28-17(13-38-24)16-9-10-16)32(25)20-18(35-3)7-6-8-19(20)36-4/h6-8,11-13,15-16,21H,9-10H2,1-5H3,(H,30,31)/t15-,21-/m0/s1
InChIKeyJFZOQANZOSBAKI-BTYIYWSLSA-N
XLogP3.90
TPSA143.24 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.69
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (1R,2S)-N-[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(2,6-dimethoxyphenyl)-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-[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The IUPAC name of (1R,2S)-N-[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (CID 134541170) is (1R,2S)-N-[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(2,6-dimethoxyphenyl)-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-[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The canonical SMILES for (1R,2S)-N-[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(2,6-dimethoxyphenyl)-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-c1nc(C2CC2)cs1.
What is the InChIKey of (1R,2S)-N-[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The InChIKey is JFZOQANZOSBAKI-BTYIYWSLSA-N. The full InChI is InChI=1S/C25H29N7O5S2/c1-14-11-26-22(27-12-14)21(37-5)15(2)39(33,34)31-25-30-29-23(24-28-17(13-38-24)16-9-10-16)32(25)20-18(35-3)7-6-8-19(20)36-4/h6-8,11-13,15-16,21H,9-10H2,1-5H3,(H,30,31)/t15-,21-/m0/s1.
What are the key properties of (1R,2S)-N-[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
(1R,2S)-N-[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide has a molecular weight of 571.69 g/mol, XLogP of 3.90, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-N-[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 134541170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).