3-[[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-4-yl]methyl]-1,2-oxazole

C19H23ClN6O5S — CID 153267030

IUPAC3-[[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-4-yl]methyl]-1,2-oxazole
SMILESCO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Cc1nnc([C@H]2CCOC2)n1Cc1ccon1
InChIInChI=1S/C19H23ClN6O5S/c1-12(17(29-2)18-21-7-14(20)8-22-18)32(27,28)11-16-23-24-19(13-3-5-30-10-13)26(16)9-15-4-6-31-25-15/h4,6-8,12-13,17H,3,5,9-11H2,1-2H3/t12-,13-,17-/m0/s1
InChIKeyWWJDUJUKZANXCA-DCGLDWPTSA-N
MW482.95 g/mol
LogP1.95
Rot. Bonds9

About 3-[[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-4-yl]methyl]-1,2-oxazole

3-[[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-4-yl]methyl]-1,2-oxazole (PubChem CID 153267030) has the molecular formula C19H23ClN6O5S and a molecular weight of 482.95 g/mol. Its IUPAC name is 3-[[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-4-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name3-[[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-4-yl]methyl]-1,2-oxazole
PubChem CID153267030
Molecular FormulaC19H23ClN6O5S
Molecular Weight482.95 g/mol
Exact Mass482.11
IUPAC Name3-[[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-4-yl]methyl]-1,2-oxazole
SMILESCO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Cc1nnc([C@H]2CCOC2)n1Cc1ccon1
InChIInChI=1S/C19H23ClN6O5S/c1-12(17(29-2)18-21-7-14(20)8-22-18)32(27,28)11-16-23-24-19(13-3-5-30-10-13)26(16)9-15-4-6-31-25-15/h4,6-8,12-13,17H,3,5,9-11H2,1-2H3/t12-,13-,17-/m0/s1
InChIKeyWWJDUJUKZANXCA-DCGLDWPTSA-N
XLogP1.95
TPSA135.12 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.95
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 3-[[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-4-yl]methyl]-1,2-oxazole with MolForge

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Related Compounds

5-chloro-2-[(1R,2S)-2-[[5-[(2R)-1,4-dioxan-2-yl]-4-pentan-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine
CID 161314341
5-chloro-2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(oxolan-3-yloxymethyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine
CID 161122898
5-chloro-2-[(1R,2S)-2-[[5-[(2R)-1,4-dioxan-2-yl]-4-[1-(methoxymethyl)cyclopropyl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine
CID 160756823
5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(1-methylcyclopropyl)-5-[(2R)-oxan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine
CID 159145758
5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(1-methylcyclopropyl)-5-[(2S)-oxan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine
CID 159145759
5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(1-methylcyclopropyl)-5-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine;5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(1-methylcyclopropyl)-5-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine
CID 158875067
5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(2-methoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine
CID 159150154
5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(2-methoxyethyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine
CID 157213123
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
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
5-[3-[[(1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine;5-[3-[[(1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine
CID 159342013
2-[(2R,3S)-3-[[4-[(2S,6R)-2,6-dimethoxycyclohexyl]-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine;2-[(2R,3S)-3-[[4-[(2S,6R)-2,6-dimethoxycyclohexyl]-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
CID 158797844

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-4-yl]methyl]-1,2-oxazole?
The IUPAC name of 3-[[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-4-yl]methyl]-1,2-oxazole (CID 153267030) is 3-[[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-4-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 3-[[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-4-yl]methyl]-1,2-oxazole?
The canonical SMILES for 3-[[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-4-yl]methyl]-1,2-oxazole is CO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Cc1nnc([C@H]2CCOC2)n1Cc1ccon1.
What is the InChIKey of 3-[[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-4-yl]methyl]-1,2-oxazole?
The InChIKey is WWJDUJUKZANXCA-DCGLDWPTSA-N. The full InChI is InChI=1S/C19H23ClN6O5S/c1-12(17(29-2)18-21-7-14(20)8-22-18)32(27,28)11-16-23-24-19(13-3-5-30-10-13)26(16)9-15-4-6-31-25-15/h4,6-8,12-13,17H,3,5,9-11H2,1-2H3/t12-,13-,17-/m0/s1.
What are the key properties of 3-[[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-4-yl]methyl]-1,2-oxazole?
3-[[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-4-yl]methyl]-1,2-oxazole has a molecular weight of 482.95 g/mol, XLogP of 1.95, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-4-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 153267030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).