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

C13H21N3OS — CID 113259255

IUPAC3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1nc(CNCCC(=O)N2CCCC2)sc1C
InChIInChI=1S/C13H21N3OS/c1-10-11(2)18-12(15-10)9-14-6-5-13(17)16-7-3-4-8-16/h14H,3-9H2,1-2H3
InChIKeyKYVQBJWJANUJQO-UHFFFAOYSA-N
MW267.40 g/mol
LogP1.86
Rot. Bonds5

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

3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 113259255) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID113259255
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1nc(CNCCC(=O)N2CCCC2)sc1C
InChIInChI=1S/C13H21N3OS/c1-10-11(2)18-12(15-10)9-14-6-5-13(17)16-7-3-4-8-16/h14H,3-9H2,1-2H3
InChIKeyKYVQBJWJANUJQO-UHFFFAOYSA-N
XLogP1.86
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-piperidin-1-ylpropan-1-one
CID 113254660
3-[(6-methyl-2-pyridinyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 113411343
3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 113225005
3-[(4-methyl-1,3-thiazol-2-yl)methylamino]-1-morpholin-4-ylpropan-1-one
CID 115633696
4-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]butan-1-ol
CID 106841669
3-(pyrimidin-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 113411342
1-(azepan-1-yl)-3-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]propan-1-one
CID 110910977
3-[(5-methyl-3-pyridinyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 102881036
3-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-oxo-2-pyrrolidin-1-ylethyl)amino]propanoic acid
CID 95507274
1-piperidin-1-yl-3-(1,3-thiazol-4-ylmethylamino)propan-1-one
CID 112686333
3-[(1-methyltriazol-4-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 62755577
3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-morpholin-4-ylpropan-1-one
CID 112698599

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one (CID 113259255) is 3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one is Cc1nc(CNCCC(=O)N2CCCC2)sc1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is KYVQBJWJANUJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-10-11(2)18-12(15-10)9-14-6-5-13(17)16-7-3-4-8-16/h14H,3-9H2,1-2H3.
What are the key properties of 3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 267.40 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 113259255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).