2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-6-yl-[(2S)-2-[5-[(3S)-3-aminocyclopentyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone

C25H36N6OS — CID 140928641

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-6-yl-[(2S)-2-[5-[(3S)-3-aminocyclopentyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)C3CCC4NCSC4C3)cc2nc1C1CC[C@H](N)C1
InChIInChI=1S/C25H36N6OS/c1-15-13-31-23(28-24(15)16-5-7-18(26)10-16)12-20(29-31)21-4-2-3-9-30(21)25(32)17-6-8-19-22(11-17)33-14-27-19/h12-13,16-19,21-22,27H,2-11,14,26H2,1H3/t16?,17?,18-,19?,21-,22?/m0/s1
InChIKeyQXGHELWRPBJNJT-JCDUYKHESA-N
MW468.67 g/mol
LogP3.52
Rot. Bonds3

About 2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-6-yl-[(2S)-2-[5-[(3S)-3-aminocyclopentyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone

2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-6-yl-[(2S)-2-[5-[(3S)-3-aminocyclopentyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone (PubChem CID 140928641) has the molecular formula C25H36N6OS and a molecular weight of 468.67 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-6-yl-[(2S)-2-[5-[(3S)-3-aminocyclopentyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-6-yl-[(2S)-2-[5-[(3S)-3-aminocyclopentyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
PubChem CID140928641
Molecular FormulaC25H36N6OS
Molecular Weight468.67 g/mol
Exact Mass468.27
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-6-yl-[(2S)-2-[5-[(3S)-3-aminocyclopentyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)C3CCC4NCSC4C3)cc2nc1C1CC[C@H](N)C1
InChIInChI=1S/C25H36N6OS/c1-15-13-31-23(28-24(15)16-5-7-18(26)10-16)12-20(29-31)21-4-2-3-9-30(21)25(32)17-6-8-19-22(11-17)33-14-27-19/h12-13,16-19,21-22,27H,2-11,14,26H2,1H3/t16?,17?,18-,19?,21-,22?/m0/s1
InChIKeyQXGHELWRPBJNJT-JCDUYKHESA-N
XLogP3.52
TPSA88.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.67
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-6-yl-[(2S)-2-[5-[(3S)-3-aminocyclopentyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone with MolForge

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Related Compounds

(2S)-2-[5-[(3S)-3-aminocyclopentyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbaldehyde
CID 88875942
2-[2-[5-(3-aminocyclopentyl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]benzonitrile
CID 76668429
[(2S)-2-[6-methyl-5-[(3S)-3-methylcyclopentyl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 58029820
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-cyclopropylpyrazolidin-3-yl)methanone
CID 90196728
(2-fluoro-4-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-(methylideneamino)cyclopentyl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
CID 130205336
5-[(2S)-2-[6-methyl-5-[(3S)-3-(methylideneamino)cyclopentyl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]pyridine-2-carbonitrile
CID 130205364
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-(oxolan-2-yl)pyrazolidin-3-yl]methanone
CID 140573459
[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dihydro-1,3-benzothiazol-6-yl)methanone
CID 123659443
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 58029672
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone
CID 58029381
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-5-yl)methanone
CID 140635654
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-cyclohexyl-1H-pyrazol-4-yl)methanone
CID 58029711

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-6-yl-[(2S)-2-[5-[(3S)-3-aminocyclopentyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-6-yl-[(2S)-2-[5-[(3S)-3-aminocyclopentyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone (CID 140928641) is 2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-6-yl-[(2S)-2-[5-[(3S)-3-aminocyclopentyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-6-yl-[(2S)-2-[5-[(3S)-3-aminocyclopentyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-6-yl-[(2S)-2-[5-[(3S)-3-aminocyclopentyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone is Cc1cn2nc([C@@H]3CCCCN3C(=O)C3CCC4NCSC4C3)cc2nc1C1CC[C@H](N)C1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-6-yl-[(2S)-2-[5-[(3S)-3-aminocyclopentyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?
The InChIKey is QXGHELWRPBJNJT-JCDUYKHESA-N. The full InChI is InChI=1S/C25H36N6OS/c1-15-13-31-23(28-24(15)16-5-7-18(26)10-16)12-20(29-31)21-4-2-3-9-30(21)25(32)17-6-8-19-22(11-17)33-14-27-19/h12-13,16-19,21-22,27H,2-11,14,26H2,1H3/t16?,17?,18-,19?,21-,22?/m0/s1.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-6-yl-[(2S)-2-[5-[(3S)-3-aminocyclopentyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?
2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-6-yl-[(2S)-2-[5-[(3S)-3-aminocyclopentyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone has a molecular weight of 468.67 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-6-yl-[(2S)-2-[5-[(3S)-3-aminocyclopentyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 140928641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).