[(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

C12H18N4O3S — CID 155901410

IUPAC[(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
SMILESCN1C[C@H]2CCN(C(=O)c3ccn[nH]3)CC[C@H]2S1(=O)=O
InChIInChI=1S/C12H18N4O3S/c1-15-8-9-3-6-16(7-4-11(9)20(15,18)19)12(17)10-2-5-13-14-10/h2,5,9,11H,3-4,6-8H2,1H3,(H,13,14)/t9-,11-/m1/s1
InChIKeySAMVPBLAGLMACU-MWLCHTKSSA-N
MW298.37 g/mol
LogP-0.09
Rot. Bonds1

About [(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

[(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 (PubChem CID 155901410) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID155901410
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name[(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
SMILESCN1C[C@H]2CCN(C(=O)c3ccn[nH]3)CC[C@H]2S1(=O)=O
InChIInChI=1S/C12H18N4O3S/c1-15-8-9-3-6-16(7-4-11(9)20(15,18)19)12(17)10-2-5-13-14-10/h2,5,9,11H,3-4,6-8H2,1H3,(H,13,14)/t9-,11-/m1/s1
InChIKeySAMVPBLAGLMACU-MWLCHTKSSA-N
XLogP-0.09
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CN1C[C@H]2CCN(C(=O)c3ccn[nH]3)CC[C@H]2S1(=O)=O.
What is the InChIKey of [(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?
The InChIKey is SAMVPBLAGLMACU-MWLCHTKSSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-15-8-9-3-6-16(7-4-11(9)20(15,18)19)12(17)10-2-5-13-14-10/h2,5,9,11H,3-4,6-8H2,1H3,(H,13,14)/t9-,11-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 298.37 g/mol, XLogP of -0.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 155901410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).