1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea

C17H21N5O4S — CID 31125962

About 1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea

1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea (PubChem CID 31125962) has the molecular formula C17H21N5O4S and a molecular weight of 391.45 g/mol. Its IUPAC name is 1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea
• PubChem CID: 31125962
• Molecular Formula: C17H21N5O4S
• Molecular Weight: 391.45 g/mol
• Exact Mass: 391.13
• IUPAC Name: 1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea
• SMILES: COc1ccc(Cc2nnc(NC(=O)N[C@@H]3CCN(C)C3=O)s2)cc1OC
• InChI: InChI=1S/C17H21N5O4S/c1-22-7-6-11(15(22)23)18-16(24)19-17-21-20-14(27-17)9-10-4-5-12(25-2)13(8-10)26-3/h4-5,8,11H,6-7,9H2,1-3H3,(H2,18,19,21,24)/t11-/m1/s1
• InChIKey: YFYMIAVAASYHNZ-LLVKDONJSA-N
• XLogP: 1.50
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.45
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea?

The IUPAC name of 1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea (CID 31125962) is 1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea.

What is the SMILES notation for 1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea?

The canonical SMILES for 1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea is COc1ccc(Cc2nnc(NC(=O)N[C@@H]3CCN(C)C3=O)s2)cc1OC.

What is the InChIKey of 1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea?

The InChIKey is YFYMIAVAASYHNZ-LLVKDONJSA-N. The full InChI is InChI=1S/C17H21N5O4S/c1-22-7-6-11(15(22)23)18-16(24)19-17-21-20-14(27-17)9-10-4-5-12(25-2)13(8-10)26-3/h4-5,8,11H,6-7,9H2,1-3H3,(H2,18,19,21,24)/t11-/m1/s1.

What are the key properties of 1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea?

1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea has a molecular weight of 391.45 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 31125962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).