[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone

C16H22N4OS — CID 97470970

IUPAC[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone
SMILESCN(C)[C@@H]1CCN(C(=O)c2ccsc2)[C@H]1Cc1cnn(C)c1
InChIInChI=1S/C16H22N4OS/c1-18(2)14-4-6-20(16(21)13-5-7-22-11-13)15(14)8-12-9-17-19(3)10-12/h5,7,9-11,14-15H,4,6,8H2,1-3H3/t14-,15+/m1/s1
InChIKeyIGSATIAMYSFGSI-CABCVRRESA-N
MW318.45 g/mol
LogP1.87
Rot. Bonds4

About [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone

[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone (PubChem CID 97470970) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone
PubChem CID97470970
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone
SMILESCN(C)[C@@H]1CCN(C(=O)c2ccsc2)[C@H]1Cc1cnn(C)c1
InChIInChI=1S/C16H22N4OS/c1-18(2)14-4-6-20(16(21)13-5-7-22-11-13)15(14)8-12-9-17-19(3)10-12/h5,7,9-11,14-15H,4,6,8H2,1-3H3/t14-,15+/m1/s1
InChIKeyIGSATIAMYSFGSI-CABCVRRESA-N
XLogP1.87
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone (CID 97470970) is [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone is CN(C)[C@@H]1CCN(C(=O)c2ccsc2)[C@H]1Cc1cnn(C)c1.
What is the InChIKey of [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone?
The InChIKey is IGSATIAMYSFGSI-CABCVRRESA-N. The full InChI is InChI=1S/C16H22N4OS/c1-18(2)14-4-6-20(16(21)13-5-7-22-11-13)15(14)8-12-9-17-19(3)10-12/h5,7,9-11,14-15H,4,6,8H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone?
[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone has a molecular weight of 318.45 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 97470970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).