1-cyclopentyl-3-[5-[6-[(1-ethylpyrazol-4-yl)methyl-propylamino]hexan-3-yl]-1,3,4-thiadiazol-2-yl]urea

C23H39N7OS — CID 91002590

About 1-cyclopentyl-3-[5-[6-[(1-ethylpyrazol-4-yl)methyl-propylamino]hexan-3-yl]-1,3,4-thiadiazol-2-yl]urea

1-cyclopentyl-3-[5-[6-[(1-ethylpyrazol-4-yl)methyl-propylamino]hexan-3-yl]-1,3,4-thiadiazol-2-yl]urea (PubChem CID 91002590) has the molecular formula C23H39N7OS and a molecular weight of 461.68 g/mol. Its IUPAC name is 1-cyclopentyl-3-[5-[6-[(1-ethylpyrazol-4-yl)methyl-propylamino]hexan-3-yl]-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-cyclopentyl-3-[5-[6-[(1-ethylpyrazol-4-yl)methyl-propylamino]hexan-3-yl]-1,3,4-thiadiazol-2-yl]urea
• PubChem CID: 91002590
• Molecular Formula: C23H39N7OS
• Molecular Weight: 461.68 g/mol
• Exact Mass: 461.29
• IUPAC Name: 1-cyclopentyl-3-[5-[6-[(1-ethylpyrazol-4-yl)methyl-propylamino]hexan-3-yl]-1,3,4-thiadiazol-2-yl]urea
• SMILES: CCCN(CCCC(CC)c1nnc(NC(=O)NC2CCCC2)s1)Cc1cnn(CC)c1
• InChI: InChI=1S/C23H39N7OS/c1-4-13-29(16-18-15-24-30(6-3)17-18)14-9-10-19(5-2)21-27-28-23(32-21)26-22(31)25-20-11-7-8-12-20/h15,17,19-20H,4-14,16H2,1-3H3,(H2,25,26,28,31)
• InChIKey: RGXUZMMCBLLUFC-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 87.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.68
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[5-[6-[(1-ethylpyrazol-4-yl)methyl-propylamino]hexan-3-yl]-1,3,4-thiadiazol-2-yl]urea?

The IUPAC name of 1-cyclopentyl-3-[5-[6-[(1-ethylpyrazol-4-yl)methyl-propylamino]hexan-3-yl]-1,3,4-thiadiazol-2-yl]urea (CID 91002590) is 1-cyclopentyl-3-[5-[6-[(1-ethylpyrazol-4-yl)methyl-propylamino]hexan-3-yl]-1,3,4-thiadiazol-2-yl]urea.

What is the SMILES notation for 1-cyclopentyl-3-[5-[6-[(1-ethylpyrazol-4-yl)methyl-propylamino]hexan-3-yl]-1,3,4-thiadiazol-2-yl]urea?

The canonical SMILES for 1-cyclopentyl-3-[5-[6-[(1-ethylpyrazol-4-yl)methyl-propylamino]hexan-3-yl]-1,3,4-thiadiazol-2-yl]urea is CCCN(CCCC(CC)c1nnc(NC(=O)NC2CCCC2)s1)Cc1cnn(CC)c1.

What is the InChIKey of 1-cyclopentyl-3-[5-[6-[(1-ethylpyrazol-4-yl)methyl-propylamino]hexan-3-yl]-1,3,4-thiadiazol-2-yl]urea?

The InChIKey is RGXUZMMCBLLUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N7OS/c1-4-13-29(16-18-15-24-30(6-3)17-18)14-9-10-19(5-2)21-27-28-23(32-21)26-22(31)25-20-11-7-8-12-20/h15,17,19-20H,4-14,16H2,1-3H3,(H2,25,26,28,31).

What are the key properties of 1-cyclopentyl-3-[5-[6-[(1-ethylpyrazol-4-yl)methyl-propylamino]hexan-3-yl]-1,3,4-thiadiazol-2-yl]urea?

1-cyclopentyl-3-[5-[6-[(1-ethylpyrazol-4-yl)methyl-propylamino]hexan-3-yl]-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 461.68 g/mol, XLogP of 5.00, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-3-[5-[6-[(1-ethylpyrazol-4-yl)methyl-propylamino]hexan-3-yl]-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 91002590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).