1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

C15H25N3O2S — CID 70722503

About 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one (PubChem CID 70722503) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• PubChem CID: 70722503
• Molecular Formula: C15H25N3O2S
• Molecular Weight: 311.45 g/mol
• Exact Mass: 311.17
• IUPAC Name: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• SMILES: Cc1ncsc1CCC(=O)N1C[C@@H](CN(C)C)[C@@H](CO)C1
• InChI: InChI=1S/C15H25N3O2S/c1-11-14(21-10-16-11)4-5-15(20)18-7-12(6-17(2)3)13(8-18)9-19/h10,12-13,19H,4-9H2,1-3H3/t12-,13-/m1/s1
• InChIKey: VSTDLSABWYLFAP-CHWSQXEVSA-N
• XLogP: 1.01
• TPSA: 56.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	311.45
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?

The IUPAC name of 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one (CID 70722503) is 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one.

What is the SMILES notation for 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?

The canonical SMILES for 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one is Cc1ncsc1CCC(=O)N1C[C@@H](CN(C)C)[C@@H](CO)C1.

What is the InChIKey of 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?

The InChIKey is VSTDLSABWYLFAP-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-11-14(21-10-16-11)4-5-15(20)18-7-12(6-17(2)3)13(8-18)9-19/h10,12-13,19H,4-9H2,1-3H3/t12-,13-/m1/s1.

What are the key properties of 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?

1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one has a molecular weight of 311.45 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one is sourced from PubChem (CID 70722503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).