[(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

C19H27N5OS — CID 155877378

IUPAC[(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
SMILESCc1cc(C(=O)N2C[C@H]3CCN(Cc4csc(C)n4)CC[C@H]3C2)n(C)n1
InChIInChI=1S/C19H27N5OS/c1-13-8-18(22(3)21-13)19(25)24-9-15-4-6-23(7-5-16(15)10-24)11-17-12-26-14(2)20-17/h8,12,15-16H,4-7,9-11H2,1-3H3/t15-,16+
InChIKeyFGEVCXBLHXZUMK-IYBDPMFKSA-N
MW373.53 g/mol
LogP2.48
Rot. Bonds3

About [(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

[(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 (PubChem CID 155877378) has the molecular formula C19H27N5OS and a molecular weight of 373.53 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID155877378
Molecular FormulaC19H27N5OS
Molecular Weight373.53 g/mol
Exact Mass373.19
IUPAC Name[(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
SMILESCc1cc(C(=O)N2C[C@H]3CCN(Cc4csc(C)n4)CC[C@H]3C2)n(C)n1
InChIInChI=1S/C19H27N5OS/c1-13-8-18(22(3)21-13)19(25)24-9-15-4-6-23(7-5-16(15)10-24)11-17-12-26-14(2)20-17/h8,12,15-16H,4-7,9-11H2,1-3H3/t15-,16+
InChIKeyFGEVCXBLHXZUMK-IYBDPMFKSA-N
XLogP2.48
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Related Compounds

(2,5-dimethylpyrazol-3-yl)-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-2-yl]methanone
CID 155879286
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
[(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone
CID 97452925
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
1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-ol
CID 60643680
(3,5-dimethylpiperidin-1-yl)-(2,5-dimethylpyrazol-3-yl)methanone
CID 56725204
(2S,3aR,7aR)-N,N-dimethyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 124806623
(5-cyclopropyl-1,2-oxazol-3-yl)-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 131681838
(1,5-dimethylpyrazol-3-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 86893709
ethyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxylate
CID 21202811
[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-piperidin-4-ylmethanone
CID 60963485
(2,5-dimethylpyrazol-3-yl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66128203

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1cc(C(=O)N2C[C@H]3CCN(Cc4csc(C)n4)CC[C@H]3C2)n(C)n1.
What is the InChIKey of [(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?
The InChIKey is FGEVCXBLHXZUMK-IYBDPMFKSA-N. The full InChI is InChI=1S/C19H27N5OS/c1-13-8-18(22(3)21-13)19(25)24-9-15-4-6-23(7-5-16(15)10-24)11-17-12-26-14(2)20-17/h8,12,15-16H,4-7,9-11H2,1-3H3/t15-,16+.
What are the key properties of [(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?
[(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 has a molecular weight of 373.53 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 155877378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).