3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-ethyl-1-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]urea

C20H27N5OS — CID 98768605

About 3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-ethyl-1-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]urea

3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-ethyl-1-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]urea (PubChem CID 98768605) has the molecular formula C20H27N5OS and a molecular weight of 385.54 g/mol. Its IUPAC name is 3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-ethyl-1-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]urea.

Molecular Properties

• Compound Name: 3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-ethyl-1-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]urea
• PubChem CID: 98768605
• Molecular Formula: C20H27N5OS
• Molecular Weight: 385.54 g/mol
• Exact Mass: 385.19
• IUPAC Name: 3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-ethyl-1-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]urea
• SMILES: CCN(C(=O)Nc1nnc(C2CC2)s1)[C@@H]1CCN([C@H](C)c2ccccc2)C1
• InChI: InChI=1S/C20H27N5OS/c1-3-25(20(26)21-19-23-22-18(27-19)16-9-10-16)17-11-12-24(13-17)14(2)15-7-5-4-6-8-15/h4-8,14,16-17H,3,9-13H2,1-2H3,(H,21,23,26)/t14-,17-/m1/s1
• InChIKey: LTADSNRBKKRSIL-RHSMWYFYSA-N
• XLogP: 4.10
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.54
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-ethyl-1-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]urea?

The IUPAC name of 3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-ethyl-1-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]urea (CID 98768605) is 3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-ethyl-1-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]urea.

What is the SMILES notation for 3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-ethyl-1-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]urea?

The canonical SMILES for 3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-ethyl-1-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]urea is CCN(C(=O)Nc1nnc(C2CC2)s1)[C@@H]1CCN([C@H](C)c2ccccc2)C1.

What is the InChIKey of 3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-ethyl-1-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]urea?

The InChIKey is LTADSNRBKKRSIL-RHSMWYFYSA-N. The full InChI is InChI=1S/C20H27N5OS/c1-3-25(20(26)21-19-23-22-18(27-19)16-9-10-16)17-11-12-24(13-17)14(2)15-7-5-4-6-8-15/h4-8,14,16-17H,3,9-13H2,1-2H3,(H,21,23,26)/t14-,17-/m1/s1.

What are the key properties of 3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-ethyl-1-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]urea?

3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-ethyl-1-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]urea has a molecular weight of 385.54 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-ethyl-1-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 98768605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).