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

C13H20N4O3S — CID 97441070

IUPAC[(3aR,8aR)-2-ethyl-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
SMILESCCN1C[C@H]2CCN(C(=O)c3ccn[nH]3)CC[C@H]2S1(=O)=O
InChIInChI=1S/C13H20N4O3S/c1-2-17-9-10-4-7-16(8-5-12(10)21(17,19)20)13(18)11-3-6-14-15-11/h3,6,10,12H,2,4-5,7-9H2,1H3,(H,14,15)/t10-,12-/m1/s1
InChIKeyWOEJPJDRBBKPEY-ZYHUDNBSSA-N
MW312.39 g/mol
LogP0.30
Rot. Bonds2

About [(3aR,8aR)-2-ethyl-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-ethyl-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 97441070) has the molecular formula C13H20N4O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is [(3aR,8aR)-2-ethyl-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-ethyl-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 CID97441070
Molecular FormulaC13H20N4O3S
Molecular Weight312.39 g/mol
Exact Mass312.13
IUPAC Name[(3aR,8aR)-2-ethyl-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
SMILESCCN1C[C@H]2CCN(C(=O)c3ccn[nH]3)CC[C@H]2S1(=O)=O
InChIInChI=1S/C13H20N4O3S/c1-2-17-9-10-4-7-16(8-5-12(10)21(17,19)20)13(18)11-3-6-14-15-11/h3,6,10,12H,2,4-5,7-9H2,1H3,(H,14,15)/t10-,12-/m1/s1
InChIKeyWOEJPJDRBBKPEY-ZYHUDNBSSA-N
XLogP0.30
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aR,8aR)-2-ethyl-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

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1-Methanesulfonyl-4-[1-(1H-pyrazole-3-carbonyl)pyrrolidin-3-YL]piperidine
CID 91921416
[(1R,5R,7R)-3-(3-methylbutyl)-4,4-dioxo-11-oxa-4lambda6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(1H-pyrazol-5-yl)methanone
CID 134689329
[(1R,5R,7R)-3-(2-methylpropyl)-4,4-dioxo-11-oxa-4lambda6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(1H-pyrazol-5-yl)methanone
CID 134690332
[(3aR,8aR)-2-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 155901410
[(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
3,3-Dioxo-3lambda6-thia-1,2,8,13-tetrazatricyclo[8.2.1.14,7]tetradeca-10(13),11-dien-9-one;methane
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N-[2-(2-methylpropanoylsulfamoyl)ethyl]-1H-pyrazole-5-carboxamide
CID 147728203
N-[(4-methylsulfonylcyclohexyl)methyl]-1H-pyrazole-5-carboxamide
CID 175088178
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N-[[4-(methylcarbamoylsulfamoyl)cyclohexyl]methyl]-1H-pyrazole-5-carboxamide
CID 175351840

Frequently Asked Questions

What is the IUPAC name of [(3aR,8aR)-2-ethyl-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-ethyl-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 97441070) is [(3aR,8aR)-2-ethyl-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-ethyl-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-ethyl-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 CCN1C[C@H]2CCN(C(=O)c3ccn[nH]3)CC[C@H]2S1(=O)=O.
What is the InChIKey of [(3aR,8aR)-2-ethyl-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 WOEJPJDRBBKPEY-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-2-17-9-10-4-7-16(8-5-12(10)21(17,19)20)13(18)11-3-6-14-15-11/h3,6,10,12H,2,4-5,7-9H2,1H3,(H,14,15)/t10-,12-/m1/s1.
What are the key properties of [(3aR,8aR)-2-ethyl-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-ethyl-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 312.39 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,8aR)-2-ethyl-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 97441070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).