[(3aS,8aR)-2-[(3-chlorophenyl)methyl]-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

C18H21ClN4O3S — CID 134690535

IUPAC[(3aS,8aR)-2-[(3-chlorophenyl)methyl]-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(Cc3cccc(Cl)c3)S(=O)(=O)[C@@H]2CC1
InChIInChI=1S/C18H21ClN4O3S/c19-15-3-1-2-13(10-15)11-23-12-14-5-8-22(9-6-17(14)27(23,25)26)18(24)16-4-7-20-21-16/h1-4,7,10,14,17H,5-6,8-9,11-12H2,(H,20,21)/t14-,17+/m0/s1
InChIKeyWBUPWNWZZHHLLV-WMLDXEAASA-N
MW408.91 g/mol
LogP2.13
Rot. Bonds3

About [(3aS,8aR)-2-[(3-chlorophenyl)methyl]-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-[(3-chlorophenyl)methyl]-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 134690535) has the molecular formula C18H21ClN4O3S and a molecular weight of 408.91 g/mol. Its IUPAC name is [(3aS,8aR)-2-[(3-chlorophenyl)methyl]-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-[(3-chlorophenyl)methyl]-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 CID134690535
Molecular FormulaC18H21ClN4O3S
Molecular Weight408.91 g/mol
Exact Mass408.10
IUPAC Name[(3aS,8aR)-2-[(3-chlorophenyl)methyl]-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(Cc3cccc(Cl)c3)S(=O)(=O)[C@@H]2CC1
InChIInChI=1S/C18H21ClN4O3S/c19-15-3-1-2-13(10-15)11-23-12-14-5-8-22(9-6-17(14)27(23,25)26)18(24)16-4-7-20-21-16/h1-4,7,10,14,17H,5-6,8-9,11-12H2,(H,20,21)/t14-,17+/m0/s1
InChIKeyWBUPWNWZZHHLLV-WMLDXEAASA-N
XLogP2.13
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aS,8aR)-2-[(3-chlorophenyl)methyl]-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

4-Chloro-N-[(1R,5R,7S)-2-(4-methylbenzenesulfonyl)-2-azabicyclo[3.2.0]heptan-7-YL]-1H-pyrazole-3-carboxamide
CID 92558083
[(3aR,8aR)-1,1-dioxo-2-(pyridin-3-ylmethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone
CID 97440998
[(3aR,8aR)-1,1-dioxo-2-(pyridin-4-ylmethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone
CID 97523659
[(3aR,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 98776629
[(3aR,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;2,2,2-trifluoroacetic acid
CID 127022377
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CID 144610856
[(3aS,8aR)-2-[(4-chlorophenyl)methyl]-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
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[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone
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[(3aR,8aR)-2-[(3-chlorophenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridazin-4-ylmethanone
CID 97440959
[(3aR,8aR)-2-[(4-chlorophenyl)methyl]-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 97523641

Frequently Asked Questions

What is the IUPAC name of [(3aS,8aR)-2-[(3-chlorophenyl)methyl]-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-[(3-chlorophenyl)methyl]-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 134690535) is [(3aS,8aR)-2-[(3-chlorophenyl)methyl]-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-[(3-chlorophenyl)methyl]-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-[(3-chlorophenyl)methyl]-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(Cc3cccc(Cl)c3)S(=O)(=O)[C@@H]2CC1.
What is the InChIKey of [(3aS,8aR)-2-[(3-chlorophenyl)methyl]-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 WBUPWNWZZHHLLV-WMLDXEAASA-N. The full InChI is InChI=1S/C18H21ClN4O3S/c19-15-3-1-2-13(10-15)11-23-12-14-5-8-22(9-6-17(14)27(23,25)26)18(24)16-4-7-20-21-16/h1-4,7,10,14,17H,5-6,8-9,11-12H2,(H,20,21)/t14-,17+/m0/s1.
What are the key properties of [(3aS,8aR)-2-[(3-chlorophenyl)methyl]-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-[(3-chlorophenyl)methyl]-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 408.91 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,8aR)-2-[(3-chlorophenyl)methyl]-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 134690535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).