4-[[(3aS,8aR)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]methyl]-2-methyl-1,3-thiazole

C18H27N5S — CID 155877144

IUPAC4-[[(3aS,8aR)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]methyl]-2-methyl-1,3-thiazole
SMILESCc1cc(CN2C[C@H]3CCN(Cc4csc(C)n4)CC[C@H]3C2)n[nH]1
InChIInChI=1S/C18H27N5S/c1-13-7-17(21-20-13)10-23-8-15-3-5-22(6-4-16(15)9-23)11-18-12-24-14(2)19-18/h7,12,15-16H,3-6,8-11H2,1-2H3,(H,20,21)/t15-,16+
InChIKeyMCZDWJBZYOLZED-IYBDPMFKSA-N
MW345.52 g/mol
LogP2.83
Rot. Bonds4

About 4-[[(3aS,8aR)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]methyl]-2-methyl-1,3-thiazole

4-[[(3aS,8aR)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]methyl]-2-methyl-1,3-thiazole (PubChem CID 155877144) has the molecular formula C18H27N5S and a molecular weight of 345.52 g/mol. Its IUPAC name is 4-[[(3aS,8aR)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]methyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[[(3aS,8aR)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]methyl]-2-methyl-1,3-thiazole
PubChem CID155877144
Molecular FormulaC18H27N5S
Molecular Weight345.52 g/mol
Exact Mass345.20
IUPAC Name4-[[(3aS,8aR)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]methyl]-2-methyl-1,3-thiazole
SMILESCc1cc(CN2C[C@H]3CCN(Cc4csc(C)n4)CC[C@H]3C2)n[nH]1
InChIInChI=1S/C18H27N5S/c1-13-7-17(21-20-13)10-23-8-15-3-5-22(6-4-16(15)9-23)11-18-12-24-14(2)19-18/h7,12,15-16H,3-6,8-11H2,1-2H3,(H,20,21)/t15-,16+
InChIKeyMCZDWJBZYOLZED-IYBDPMFKSA-N
XLogP2.83
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.52
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[(3aS,8aR)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]methyl]-2-methyl-1,3-thiazole with MolForge

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Related Compounds

1-(2-methylpropyl)-4-[(3S)-1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]piperidine
CID 42596278
1-[(3aR,8aS)-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-2-methylprop-2-en-1-one
CID 155877266
4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-2-methyl-1,3-thiazole;hydrochloride
CID 120661028
1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-ol
CID 60643680
(1S,5R)-3-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride
CID 154906793
[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-piperidin-4-ylmethanone
CID 60963485
[(3aR,8aS)-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 155877378
2-methyl-4-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole
CID 18738458
5-methyl-3-(pyrrolidin-1-ylmethyl)-1H-pyrazole
CID 126990232
2-methyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole;hydrochloride
CID 90485341
ethane;5-methyl-3-(pyrrolidin-1-ylmethyl)-1H-pyrazole
CID 142930412
ethane;2-methyl-4-(pyrrolidin-1-ylmethyl)-1,3-thiazole
CID 143966374

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aS,8aR)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]methyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[[(3aS,8aR)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]methyl]-2-methyl-1,3-thiazole (CID 155877144) is 4-[[(3aS,8aR)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]methyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[[(3aS,8aR)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]methyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[[(3aS,8aR)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]methyl]-2-methyl-1,3-thiazole is Cc1cc(CN2C[C@H]3CCN(Cc4csc(C)n4)CC[C@H]3C2)n[nH]1.
What is the InChIKey of 4-[[(3aS,8aR)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]methyl]-2-methyl-1,3-thiazole?
The InChIKey is MCZDWJBZYOLZED-IYBDPMFKSA-N. The full InChI is InChI=1S/C18H27N5S/c1-13-7-17(21-20-13)10-23-8-15-3-5-22(6-4-16(15)9-23)11-18-12-24-14(2)19-18/h7,12,15-16H,3-6,8-11H2,1-2H3,(H,20,21)/t15-,16+.
What are the key properties of 4-[[(3aS,8aR)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]methyl]-2-methyl-1,3-thiazole?
4-[[(3aS,8aR)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]methyl]-2-methyl-1,3-thiazole has a molecular weight of 345.52 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aS,8aR)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]methyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 155877144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).