[(3aR,8aR)-2-(2-methoxyethyl)-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

C14H22N4O4S — CID 155902058

IUPAC[(3aR,8aR)-2-(2-methoxyethyl)-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
SMILESCOCCN1C[C@H]2CCN(C(=O)c3ccn[nH]3)CC[C@H]2S1(=O)=O
InChIInChI=1S/C14H22N4O4S/c1-22-9-8-18-10-11-3-6-17(7-4-13(11)23(18,20)21)14(19)12-2-5-15-16-12/h2,5,11,13H,3-4,6-10H2,1H3,(H,15,16)/t11-,13-/m1/s1
InChIKeyZHLBFSOHQUPJOY-DGCLKSJQSA-N
MW342.42 g/mol
LogP-0.08
Rot. Bonds4

About [(3aR,8aR)-2-(2-methoxyethyl)-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

[(3aR,8aR)-2-(2-methoxyethyl)-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 155902058) has the molecular formula C14H22N4O4S and a molecular weight of 342.42 g/mol. Its IUPAC name is [(3aR,8aR)-2-(2-methoxyethyl)-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[(3aR,8aR)-2-(2-methoxyethyl)-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 CID155902058
Molecular FormulaC14H22N4O4S
Molecular Weight342.42 g/mol
Exact Mass342.14
IUPAC Name[(3aR,8aR)-2-(2-methoxyethyl)-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
SMILESCOCCN1C[C@H]2CCN(C(=O)c3ccn[nH]3)CC[C@H]2S1(=O)=O
InChIInChI=1S/C14H22N4O4S/c1-22-9-8-18-10-11-3-6-17(7-4-13(11)23(18,20)21)14(19)12-2-5-15-16-12/h2,5,11,13H,3-4,6-10H2,1H3,(H,15,16)/t11-,13-/m1/s1
InChIKeyZHLBFSOHQUPJOY-DGCLKSJQSA-N
XLogP-0.08
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aR,8aR)-2-(2-methoxyethyl)-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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Frequently Asked Questions

What is the IUPAC name of [(3aR,8aR)-2-(2-methoxyethyl)-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 [(3aR,8aR)-2-(2-methoxyethyl)-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 155902058) is [(3aR,8aR)-2-(2-methoxyethyl)-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 [(3aR,8aR)-2-(2-methoxyethyl)-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 [(3aR,8aR)-2-(2-methoxyethyl)-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 COCCN1C[C@H]2CCN(C(=O)c3ccn[nH]3)CC[C@H]2S1(=O)=O.
What is the InChIKey of [(3aR,8aR)-2-(2-methoxyethyl)-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 ZHLBFSOHQUPJOY-DGCLKSJQSA-N. The full InChI is InChI=1S/C14H22N4O4S/c1-22-9-8-18-10-11-3-6-17(7-4-13(11)23(18,20)21)14(19)12-2-5-15-16-12/h2,5,11,13H,3-4,6-10H2,1H3,(H,15,16)/t11-,13-/m1/s1.
What are the key properties of [(3aR,8aR)-2-(2-methoxyethyl)-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?
[(3aR,8aR)-2-(2-methoxyethyl)-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 342.42 g/mol, XLogP of -0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,8aR)-2-(2-methoxyethyl)-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 155902058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).