1,3-benzothiazol-6-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone

C25H28N6OS — CID 118667193

IUPAC1,3-benzothiazol-6-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3ccc4ncsc4c3)cc2nc1N1CC[C@H](C)C1
InChIInChI=1S/C25H28N6OS/c1-16-8-10-29(13-16)24-17(2)14-31-23(27-24)12-20(28-31)21-5-3-4-9-30(21)25(32)18-6-7-19-22(11-18)33-15-26-19/h6-7,11-12,14-16,21H,3-5,8-10,13H2,1-2H3/t16-,21-/m0/s1
InChIKeyHMSIBTRTJALNLL-KKSFZXQISA-N
MW460.61 g/mol
LogP4.86
Rot. Bonds3

About 1,3-benzothiazol-6-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone

1,3-benzothiazol-6-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone (PubChem CID 118667193) has the molecular formula C25H28N6OS and a molecular weight of 460.61 g/mol. Its IUPAC name is 1,3-benzothiazol-6-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-6-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
PubChem CID118667193
Molecular FormulaC25H28N6OS
Molecular Weight460.61 g/mol
Exact Mass460.20
IUPAC Name1,3-benzothiazol-6-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3ccc4ncsc4c3)cc2nc1N1CC[C@H](C)C1
InChIInChI=1S/C25H28N6OS/c1-16-8-10-29(13-16)24-17(2)14-31-23(27-24)12-20(28-31)21-5-3-4-9-30(21)25(32)18-6-7-19-22(11-18)33-15-26-19/h6-7,11-12,14-16,21H,3-5,8-10,13H2,1-2H3/t16-,21-/m0/s1
InChIKeyHMSIBTRTJALNLL-KKSFZXQISA-N
XLogP4.86
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.61
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-6-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?
The IUPAC name of 1,3-benzothiazol-6-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone (CID 118667193) is 1,3-benzothiazol-6-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-6-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-6-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccc4ncsc4c3)cc2nc1N1CC[C@H](C)C1.
What is the InChIKey of 1,3-benzothiazol-6-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?
The InChIKey is HMSIBTRTJALNLL-KKSFZXQISA-N. The full InChI is InChI=1S/C25H28N6OS/c1-16-8-10-29(13-16)24-17(2)14-31-23(27-24)12-20(28-31)21-5-3-4-9-30(21)25(32)18-6-7-19-22(11-18)33-15-26-19/h6-7,11-12,14-16,21H,3-5,8-10,13H2,1-2H3/t16-,21-/m0/s1.
What are the key properties of 1,3-benzothiazol-6-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?
1,3-benzothiazol-6-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone has a molecular weight of 460.61 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-6-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 118667193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).