deuterium monohydride;6-phenylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;3-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole;hydrochloride

C52H51ClN10O3S2 — CID 167678289

About deuterium monohydride;6-phenylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;3-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole;hydrochloride

deuterium monohydride;6-phenylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;3-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole;hydrochloride (PubChem CID 167678289) has the molecular formula C52H51ClN10O3S2 and a molecular weight of 964.64 g/mol. Its IUPAC name is deuterium monohydride;6-phenylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;3-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole;hydrochloride.

Molecular Properties

• Compound Name: deuterium monohydride;6-phenylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;3-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole;hydrochloride
• PubChem CID: 167678289
• Molecular Formula: C52H51ClN10O3S2
• Molecular Weight: 964.64 g/mol
• Exact Mass: 963.33
• IUPAC Name: deuterium monohydride;6-phenylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;3-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole;hydrochloride
• SMILES: Cl.O=C(O)c1c(-c2ccccc2)nc2sccn12.O=C(c1c(-c2ccccc2)nc2sccn12)N1CCC[C@H]1Cn1ccc(-c2ccccc2)n1.[H][2H].c1ccc(-c2ccn(C[C@@H]3CCCN3)n2)cc1
• InChI: InChI=1S/C26H23N5OS.C14H17N3.C12H8N2O2S.ClH.H2/c32-25(24-23(20-10-5-2-6-11-20)27-26-31(24)16-17-33-26)30-14-7-12-21(30)18-29-15-13-22(28-29)19-8-3-1-4-9-19;1-2-5-12(6-3-1)14-8-10-17(16-14)11-13-7-4-9-15-13;15-11(16)10-9(8-4-2-1-3-5-8)13-12-14(10)6-7-17-12;;/h1-6,8-11,13,15-17,21H,7,12,14,18H2;1-3,5-6,8,10,13,15H,4,7,9,11H2;1-7H,(H,15,16);2*1H/t21-;13-;;;/m00.../s1/i;;;;1+1
• InChIKey: AOEGBQUWXGEMNX-VYQCMEQWSA-N
• XLogP: 10.96
• TPSA: 139.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.64
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of deuterium monohydride;6-phenylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;3-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole;hydrochloride?

The IUPAC name of deuterium monohydride;6-phenylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;3-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole;hydrochloride (CID 167678289) is deuterium monohydride;6-phenylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;3-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole;hydrochloride.

What is the SMILES notation for deuterium monohydride;6-phenylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;3-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole;hydrochloride?

The canonical SMILES for deuterium monohydride;6-phenylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;3-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole;hydrochloride is Cl.O=C(O)c1c(-c2ccccc2)nc2sccn12.O=C(c1c(-c2ccccc2)nc2sccn12)N1CCC[C@H]1Cn1ccc(-c2ccccc2)n1.[H][2H].c1ccc(-c2ccn(C[C@@H]3CCCN3)n2)cc1.

What is the InChIKey of deuterium monohydride;6-phenylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;3-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole;hydrochloride?

The InChIKey is AOEGBQUWXGEMNX-VYQCMEQWSA-N. The full InChI is InChI=1S/C26H23N5OS.C14H17N3.C12H8N2O2S.ClH.H2/c32-25(24-23(20-10-5-2-6-11-20)27-26-31(24)16-17-33-26)30-14-7-12-21(30)18-29-15-13-22(28-29)19-8-3-1-4-9-19;1-2-5-12(6-3-1)14-8-10-17(16-14)11-13-7-4-9-15-13;15-11(16)10-9(8-4-2-1-3-5-8)13-12-14(10)6-7-17-12;;/h1-6,8-11,13,15-17,21H,7,12,14,18H2;1-3,5-6,8,10,13,15H,4,7,9,11H2;1-7H,(H,15,16);2*1H/t21-;13-;;;/m00.../s1/i;;;;1+1.

What are the key properties of deuterium monohydride;6-phenylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;3-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole;hydrochloride?

deuterium monohydride;6-phenylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;3-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole;hydrochloride has a molecular weight of 964.64 g/mol, XLogP of 10.96, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for deuterium monohydride;6-phenylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;3-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole;hydrochloride is sourced from PubChem (CID 167678289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).