methyl 2-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1,3-thiazole-5-carboxylate

C13H21N3O2S — CID 80571216

IUPACmethyl 2-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NCC2CCN(C(C)C)C2)s1
InChIInChI=1S/C13H21N3O2S/c1-9(2)16-5-4-10(8-16)6-14-13-15-7-11(19-13)12(17)18-3/h7,9-10H,4-6,8H2,1-3H3,(H,14,15)
InChIKeyRTENOAHNVUHVBY-UHFFFAOYSA-N
MW283.40 g/mol
LogP2.07
Rot. Bonds5

About methyl 2-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1,3-thiazole-5-carboxylate

methyl 2-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1,3-thiazole-5-carboxylate (PubChem CID 80571216) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is methyl 2-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1,3-thiazole-5-carboxylate
PubChem CID80571216
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Namemethyl 2-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NCC2CCN(C(C)C)C2)s1
InChIInChI=1S/C13H21N3O2S/c1-9(2)16-5-4-10(8-16)6-14-13-15-7-11(19-13)12(17)18-3/h7,9-10H,4-6,8H2,1-3H3,(H,14,15)
InChIKeyRTENOAHNVUHVBY-UHFFFAOYSA-N
XLogP2.07
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1,3-thiazole-5-carboxylate (CID 80571216) is methyl 2-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(NCC2CCN(C(C)C)C2)s1.
What is the InChIKey of methyl 2-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is RTENOAHNVUHVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-9(2)16-5-4-10(8-16)6-14-13-15-7-11(19-13)12(17)18-3/h7,9-10H,4-6,8H2,1-3H3,(H,14,15).
What are the key properties of methyl 2-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1,3-thiazole-5-carboxylate?
methyl 2-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 283.40 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 80571216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).