[(3aS,8aR)-2-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone

C18H22N4O3S — CID 134689583

IUPAC[(3aS,8aR)-2-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone
SMILESO=C(c1ccn[nH]1)N1CC[C@H]2CN(Cc3ccccc3)S(=O)(=O)[C@@H]2CC1
InChIInChI=1S/C18H22N4O3S/c23-18(16-6-9-19-20-16)21-10-7-15-13-22(12-14-4-2-1-3-5-14)26(24,25)17(15)8-11-21/h1-6,9,15,17H,7-8,10-13H2,(H,19,20)/t15-,17+/m0/s1
InChIKeyBRUGHFHMGYPLCC-DOTOQJQBSA-N
MW374.47 g/mol
LogP1.48
Rot. Bonds3

About [(3aS,8aR)-2-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone

[(3aS,8aR)-2-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone (PubChem CID 134689583) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is [(3aS,8aR)-2-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(3aS,8aR)-2-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone
PubChem CID134689583
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name[(3aS,8aR)-2-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone
SMILESO=C(c1ccn[nH]1)N1CC[C@H]2CN(Cc3ccccc3)S(=O)(=O)[C@@H]2CC1
InChIInChI=1S/C18H22N4O3S/c23-18(16-6-9-19-20-16)21-10-7-15-13-22(12-14-4-2-1-3-5-14)26(24,25)17(15)8-11-21/h1-6,9,15,17H,7-8,10-13H2,(H,19,20)/t15-,17+/m0/s1
InChIKeyBRUGHFHMGYPLCC-DOTOQJQBSA-N
XLogP1.48
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aS,8aR)-2-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone with MolForge

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Related Compounds

[(3aR,8aR)-2-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155856342
[3-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 45221954
[(3aR,8aR)-2-[(3-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(3-methoxyphenyl)methanone
CID 97440903
[4-[benzyl(oxan-4-yl)amino]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 91916218
1-(1H-pyrazole-5-carbonyl)piperidine-4-carboxamide
CID 166600812
[(3aR,8aR)-2-[(3-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(3-chlorophenyl)methanone
CID 155875938
[(3S)-3-hydroxypyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 79029409
4-benzyl-3-ethyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
CID 56863506
[(3aS,8aR)-2-(2-methylpropyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-2-ylmethanone
CID 125212157
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone;hydrochloride
CID 120746910
[(3aR,8aR)-1,1-dioxo-2-(2-phenylethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(3-methoxyphenyl)methanone
CID 97441001
(4-methylpiperazin-1-yl)-(1H-pyrazol-5-yl)methanone
CID 60779006

Frequently Asked Questions

What is the IUPAC name of [(3aS,8aR)-2-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone?
The IUPAC name of [(3aS,8aR)-2-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone (CID 134689583) is [(3aS,8aR)-2-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [(3aS,8aR)-2-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone?
The canonical SMILES for [(3aS,8aR)-2-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone is O=C(c1ccn[nH]1)N1CC[C@H]2CN(Cc3ccccc3)S(=O)(=O)[C@@H]2CC1.
What is the InChIKey of [(3aS,8aR)-2-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone?
The InChIKey is BRUGHFHMGYPLCC-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H22N4O3S/c23-18(16-6-9-19-20-16)21-10-7-15-13-22(12-14-4-2-1-3-5-14)26(24,25)17(15)8-11-21/h1-6,9,15,17H,7-8,10-13H2,(H,19,20)/t15-,17+/m0/s1.
What are the key properties of [(3aS,8aR)-2-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone?
[(3aS,8aR)-2-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone has a molecular weight of 374.47 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,8aR)-2-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 134689583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).