5-[5-[(3S)-3-(methoxymethyl)piperidin-1-yl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole

C17H27N5OS — CID 164629889

IUPAC5-[5-[(3S)-3-(methoxymethyl)piperidin-1-yl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole
SMILESCOC[C@H]1CCCN(c2nnc(-c3scnc3C)n2CC(C)C)C1
InChIInChI=1S/C17H27N5OS/c1-12(2)8-22-16(15-13(3)18-11-24-15)19-20-17(22)21-7-5-6-14(9-21)10-23-4/h11-12,14H,5-10H2,1-4H3/t14-/m0/s1
InChIKeyWTWBEMWKIFLFGS-AWEZNQCLSA-N
MW349.50 g/mol
LogP3.23
Rot. Bonds6

About 5-[5-[(3S)-3-(methoxymethyl)piperidin-1-yl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole

5-[5-[(3S)-3-(methoxymethyl)piperidin-1-yl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole (PubChem CID 164629889) has the molecular formula C17H27N5OS and a molecular weight of 349.50 g/mol. Its IUPAC name is 5-[5-[(3S)-3-(methoxymethyl)piperidin-1-yl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[5-[(3S)-3-(methoxymethyl)piperidin-1-yl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole
PubChem CID164629889
Molecular FormulaC17H27N5OS
Molecular Weight349.50 g/mol
Exact Mass349.19
IUPAC Name5-[5-[(3S)-3-(methoxymethyl)piperidin-1-yl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole
SMILESCOC[C@H]1CCCN(c2nnc(-c3scnc3C)n2CC(C)C)C1
InChIInChI=1S/C17H27N5OS/c1-12(2)8-22-16(15-13(3)18-11-24-15)19-20-17(22)21-7-5-6-14(9-21)10-23-4/h11-12,14H,5-10H2,1-4H3/t14-/m0/s1
InChIKeyWTWBEMWKIFLFGS-AWEZNQCLSA-N
XLogP3.23
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3S)-3-(methoxymethyl)piperidin-1-yl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole?
The IUPAC name of 5-[5-[(3S)-3-(methoxymethyl)piperidin-1-yl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole (CID 164629889) is 5-[5-[(3S)-3-(methoxymethyl)piperidin-1-yl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 5-[5-[(3S)-3-(methoxymethyl)piperidin-1-yl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole?
The canonical SMILES for 5-[5-[(3S)-3-(methoxymethyl)piperidin-1-yl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole is COC[C@H]1CCCN(c2nnc(-c3scnc3C)n2CC(C)C)C1.
What is the InChIKey of 5-[5-[(3S)-3-(methoxymethyl)piperidin-1-yl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole?
The InChIKey is WTWBEMWKIFLFGS-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H27N5OS/c1-12(2)8-22-16(15-13(3)18-11-24-15)19-20-17(22)21-7-5-6-14(9-21)10-23-4/h11-12,14H,5-10H2,1-4H3/t14-/m0/s1.
What are the key properties of 5-[5-[(3S)-3-(methoxymethyl)piperidin-1-yl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole?
5-[5-[(3S)-3-(methoxymethyl)piperidin-1-yl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole has a molecular weight of 349.50 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3S)-3-(methoxymethyl)piperidin-1-yl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 164629889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).