1-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1,3-thiazolidin-3-yl]-2-methylbutan-1-one

C15H27N3O2S — CID 120806437

IUPAC1-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1,3-thiazolidin-3-yl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)N1CSCC1C(=O)N1CCC(C)(CN)C1
InChIInChI=1S/C15H27N3O2S/c1-4-11(2)13(19)18-10-21-7-12(18)14(20)17-6-5-15(3,8-16)9-17/h11-12H,4-10,16H2,1-3H3
InChIKeyXKYKKGAZQJKGKM-UHFFFAOYSA-N
MW313.47 g/mol
LogP1.13
Rot. Bonds4

About 1-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1,3-thiazolidin-3-yl]-2-methylbutan-1-one

1-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1,3-thiazolidin-3-yl]-2-methylbutan-1-one (PubChem CID 120806437) has the molecular formula C15H27N3O2S and a molecular weight of 313.47 g/mol. Its IUPAC name is 1-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1,3-thiazolidin-3-yl]-2-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1,3-thiazolidin-3-yl]-2-methylbutan-1-one
PubChem CID120806437
Molecular FormulaC15H27N3O2S
Molecular Weight313.47 g/mol
Exact Mass313.18
IUPAC Name1-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1,3-thiazolidin-3-yl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)N1CSCC1C(=O)N1CCC(C)(CN)C1
InChIInChI=1S/C15H27N3O2S/c1-4-11(2)13(19)18-10-21-7-12(18)14(20)17-6-5-15(3,8-16)9-17/h11-12H,4-10,16H2,1-3H3
InChIKeyXKYKKGAZQJKGKM-UHFFFAOYSA-N
XLogP1.13
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1,3-thiazolidin-3-yl]-2-methylbutan-1-one?
The IUPAC name of 1-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1,3-thiazolidin-3-yl]-2-methylbutan-1-one (CID 120806437) is 1-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1,3-thiazolidin-3-yl]-2-methylbutan-1-one.
What is the SMILES notation for 1-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1,3-thiazolidin-3-yl]-2-methylbutan-1-one?
The canonical SMILES for 1-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1,3-thiazolidin-3-yl]-2-methylbutan-1-one is CCC(C)C(=O)N1CSCC1C(=O)N1CCC(C)(CN)C1.
What is the InChIKey of 1-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1,3-thiazolidin-3-yl]-2-methylbutan-1-one?
The InChIKey is XKYKKGAZQJKGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2S/c1-4-11(2)13(19)18-10-21-7-12(18)14(20)17-6-5-15(3,8-16)9-17/h11-12H,4-10,16H2,1-3H3.
What are the key properties of 1-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1,3-thiazolidin-3-yl]-2-methylbutan-1-one?
1-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1,3-thiazolidin-3-yl]-2-methylbutan-1-one has a molecular weight of 313.47 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1,3-thiazolidin-3-yl]-2-methylbutan-1-one is sourced from PubChem (CID 120806437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).