3-[[2-(dimethylamino)-4-methoxy-1,3-thiazol-5-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one

C14H24N4O2S — CID 43665167

IUPAC3-[[2-(dimethylamino)-4-methoxy-1,3-thiazol-5-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one
SMILESCOc1nc(N(C)C)sc1CNCCC(=O)N1CCCC1
InChIInChI=1S/C14H24N4O2S/c1-17(2)14-16-13(20-3)11(21-14)10-15-7-6-12(19)18-8-4-5-9-18/h15H,4-10H2,1-3H3
InChIKeySOFJGHDSOLJYDU-UHFFFAOYSA-N
MW312.44 g/mol
LogP1.32
Rot. Bonds7

About 3-[[2-(dimethylamino)-4-methoxy-1,3-thiazol-5-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one

3-[[2-(dimethylamino)-4-methoxy-1,3-thiazol-5-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 43665167) has the molecular formula C14H24N4O2S and a molecular weight of 312.44 g/mol. Its IUPAC name is 3-[[2-(dimethylamino)-4-methoxy-1,3-thiazol-5-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[[2-(dimethylamino)-4-methoxy-1,3-thiazol-5-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID43665167
Molecular FormulaC14H24N4O2S
Molecular Weight312.44 g/mol
Exact Mass312.16
IUPAC Name3-[[2-(dimethylamino)-4-methoxy-1,3-thiazol-5-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one
SMILESCOc1nc(N(C)C)sc1CNCCC(=O)N1CCCC1
InChIInChI=1S/C14H24N4O2S/c1-17(2)14-16-13(20-3)11(21-14)10-15-7-6-12(19)18-8-4-5-9-18/h15H,4-10H2,1-3H3
InChIKeySOFJGHDSOLJYDU-UHFFFAOYSA-N
XLogP1.32
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(dimethylamino)-4-methoxy-1,3-thiazol-5-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[[2-(dimethylamino)-4-methoxy-1,3-thiazol-5-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one (CID 43665167) is 3-[[2-(dimethylamino)-4-methoxy-1,3-thiazol-5-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[[2-(dimethylamino)-4-methoxy-1,3-thiazol-5-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[[2-(dimethylamino)-4-methoxy-1,3-thiazol-5-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one is COc1nc(N(C)C)sc1CNCCC(=O)N1CCCC1.
What is the InChIKey of 3-[[2-(dimethylamino)-4-methoxy-1,3-thiazol-5-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is SOFJGHDSOLJYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S/c1-17(2)14-16-13(20-3)11(21-14)10-15-7-6-12(19)18-8-4-5-9-18/h15H,4-10H2,1-3H3.
What are the key properties of 3-[[2-(dimethylamino)-4-methoxy-1,3-thiazol-5-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one?
3-[[2-(dimethylamino)-4-methoxy-1,3-thiazol-5-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 312.44 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(dimethylamino)-4-methoxy-1,3-thiazol-5-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 43665167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).