N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-thiophen-3-yl-1H-pyrazole-5-carboxamide

C16H20N4O2S — CID 91767500

IUPACN-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-thiophen-3-yl-1H-pyrazole-5-carboxamide
SMILESCN(C)[C@@H]1[C@@H](NC(=O)c2cc(-c3ccsc3)n[nH]2)[C@H]2CCO[C@H]21
InChIInChI=1S/C16H20N4O2S/c1-20(2)14-13(10-3-5-22-15(10)14)17-16(21)12-7-11(18-19-12)9-4-6-23-8-9/h4,6-8,10,13-15H,3,5H2,1-2H3,(H,17,21)(H,18,19)/t10-,13+,14-,15-/m1/s1
InChIKeyQUBYPQZDBJINBC-AQNFWKISSA-N
MW332.43 g/mol
LogP1.59
Rot. Bonds4

About N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-thiophen-3-yl-1H-pyrazole-5-carboxamide

N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-thiophen-3-yl-1H-pyrazole-5-carboxamide (PubChem CID 91767500) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-thiophen-3-yl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-thiophen-3-yl-1H-pyrazole-5-carboxamide
PubChem CID91767500
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC NameN-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-thiophen-3-yl-1H-pyrazole-5-carboxamide
SMILESCN(C)[C@@H]1[C@@H](NC(=O)c2cc(-c3ccsc3)n[nH]2)[C@H]2CCO[C@H]21
InChIInChI=1S/C16H20N4O2S/c1-20(2)14-13(10-3-5-22-15(10)14)17-16(21)12-7-11(18-19-12)9-4-6-23-8-9/h4,6-8,10,13-15H,3,5H2,1-2H3,(H,17,21)(H,18,19)/t10-,13+,14-,15-/m1/s1
InChIKeyQUBYPQZDBJINBC-AQNFWKISSA-N
XLogP1.59
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-thiophen-3-yl-1H-pyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-thiophen-3-yl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-thiophen-3-yl-1H-pyrazole-5-carboxamide (CID 91767500) is N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-thiophen-3-yl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-thiophen-3-yl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-thiophen-3-yl-1H-pyrazole-5-carboxamide is CN(C)[C@@H]1[C@@H](NC(=O)c2cc(-c3ccsc3)n[nH]2)[C@H]2CCO[C@H]21.
What is the InChIKey of N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-thiophen-3-yl-1H-pyrazole-5-carboxamide?
The InChIKey is QUBYPQZDBJINBC-AQNFWKISSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-20(2)14-13(10-3-5-22-15(10)14)17-16(21)12-7-11(18-19-12)9-4-6-23-8-9/h4,6-8,10,13-15H,3,5H2,1-2H3,(H,17,21)(H,18,19)/t10-,13+,14-,15-/m1/s1.
What are the key properties of N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-thiophen-3-yl-1H-pyrazole-5-carboxamide?
N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-thiophen-3-yl-1H-pyrazole-5-carboxamide has a molecular weight of 332.43 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-thiophen-3-yl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 91767500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).