(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-(5-methylimidazo[5,1-b][1,3]thiazol-7-yl)piperidin-1-yl]butan-1-one

C19H26N6OS — CID 92564845

IUPAC(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-(5-methylimidazo[5,1-b][1,3]thiazol-7-yl)piperidin-1-yl]butan-1-one
SMILESCc1nc(C)n([C@H](C)CC(=O)N2CCC[C@H](c3nc(C)n4ccsc34)C2)n1
InChIInChI=1S/C19H26N6OS/c1-12(25-15(4)20-13(2)22-25)10-17(26)23-7-5-6-16(11-23)18-19-24(8-9-27-19)14(3)21-18/h8-9,12,16H,5-7,10-11H2,1-4H3/t12-,16+/m1/s1
InChIKeyKEOIYNKAYKAOKW-WBMJQRKESA-N
MW386.53 g/mol
LogP3.27
Rot. Bonds4

About (3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-(5-methylimidazo[5,1-b][1,3]thiazol-7-yl)piperidin-1-yl]butan-1-one

(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-(5-methylimidazo[5,1-b][1,3]thiazol-7-yl)piperidin-1-yl]butan-1-one (PubChem CID 92564845) has the molecular formula C19H26N6OS and a molecular weight of 386.53 g/mol. Its IUPAC name is (3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-(5-methylimidazo[5,1-b][1,3]thiazol-7-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-(5-methylimidazo[5,1-b][1,3]thiazol-7-yl)piperidin-1-yl]butan-1-one
PubChem CID92564845
Molecular FormulaC19H26N6OS
Molecular Weight386.53 g/mol
Exact Mass386.19
IUPAC Name(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-(5-methylimidazo[5,1-b][1,3]thiazol-7-yl)piperidin-1-yl]butan-1-one
SMILESCc1nc(C)n([C@H](C)CC(=O)N2CCC[C@H](c3nc(C)n4ccsc34)C2)n1
InChIInChI=1S/C19H26N6OS/c1-12(25-15(4)20-13(2)22-25)10-17(26)23-7-5-6-16(11-23)18-19-24(8-9-27-19)14(3)21-18/h8-9,12,16H,5-7,10-11H2,1-4H3/t12-,16+/m1/s1
InChIKeyKEOIYNKAYKAOKW-WBMJQRKESA-N
XLogP3.27
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-methoxy-1-[(3S)-3-(5-methylimidazo[5,1-b][1,3]thiazol-7-yl)piperidin-1-yl]ethanone
CID 92564268
(1,5-dimethylpyrazol-4-yl)-[3-(5-methylimidazo[5,1-b][1,3]thiazol-7-yl)piperidin-1-yl]methanone
CID 110216628
4-[3-(5-methylimidazo[5,1-b][1,3]thiazol-7-yl)piperidine-1-carbonyl]benzenesulfonamide
CID 110216631
3-(3-ethoxy-1,2-oxazol-5-yl)-1-[(3S)-3-(5-methylimidazo[5,1-b][1,3]thiazol-7-yl)piperidin-1-yl]propan-1-one
CID 92593496
2-methoxy-1-[4-(5-methylimidazo[5,1-b][1,3]thiazol-7-yl)piperidin-1-yl]ethanone
CID 92564309
1-[(3S)-3-[5-(2-ethylanilino)imidazo[5,1-b][1,3]thiazol-7-yl]piperidin-1-yl]propan-1-one
CID 92589209
1-[4-(5-methylimidazo[5,1-b][1,3]thiazol-7-yl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 46956099
1-[(3R)-3-(5-anilinoimidazo[5,1-b][1,3]thiazol-7-yl)piperidin-1-yl]-2-(2-propan-2-ylimidazol-1-yl)ethanone
CID 92581522
[(3S)-3-(3,5-dimethylimidazo[5,1-b][1,3]thiazol-7-yl)piperidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 92564083
1-[(3R)-3-(3,5-dimethylimidazo[5,1-b][1,3]thiazol-7-yl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 92564064
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-1-one
CID 16958294
[(3S)-3-(5-anilinoimidazo[5,1-b][1,3]thiazol-7-yl)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 92567129

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-(5-methylimidazo[5,1-b][1,3]thiazol-7-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of (3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-(5-methylimidazo[5,1-b][1,3]thiazol-7-yl)piperidin-1-yl]butan-1-one (CID 92564845) is (3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-(5-methylimidazo[5,1-b][1,3]thiazol-7-yl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for (3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-(5-methylimidazo[5,1-b][1,3]thiazol-7-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for (3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-(5-methylimidazo[5,1-b][1,3]thiazol-7-yl)piperidin-1-yl]butan-1-one is Cc1nc(C)n([C@H](C)CC(=O)N2CCC[C@H](c3nc(C)n4ccsc34)C2)n1.
What is the InChIKey of (3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-(5-methylimidazo[5,1-b][1,3]thiazol-7-yl)piperidin-1-yl]butan-1-one?
The InChIKey is KEOIYNKAYKAOKW-WBMJQRKESA-N. The full InChI is InChI=1S/C19H26N6OS/c1-12(25-15(4)20-13(2)22-25)10-17(26)23-7-5-6-16(11-23)18-19-24(8-9-27-19)14(3)21-18/h8-9,12,16H,5-7,10-11H2,1-4H3/t12-,16+/m1/s1.
What are the key properties of (3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-(5-methylimidazo[5,1-b][1,3]thiazol-7-yl)piperidin-1-yl]butan-1-one?
(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-(5-methylimidazo[5,1-b][1,3]thiazol-7-yl)piperidin-1-yl]butan-1-one has a molecular weight of 386.53 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-(5-methylimidazo[5,1-b][1,3]thiazol-7-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 92564845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).