1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-3-[6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-pyridinyl]urea

C24H29N7OS — CID 18771874

About 1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-3-[6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-pyridinyl]urea

1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-3-[6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-pyridinyl]urea (PubChem CID 18771874) has the molecular formula C24H29N7OS and a molecular weight of 463.61 g/mol. Its IUPAC name is 1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-3-[6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-3-[6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-pyridinyl]urea
• PubChem CID: 18771874
• Molecular Formula: C24H29N7OS
• Molecular Weight: 463.61 g/mol
• Exact Mass: 463.22
• IUPAC Name: 1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-3-[6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-pyridinyl]urea
• SMILES: O=C(Nc1cccc(CN2CCC(N3CCCC3)CC2)n1)Nc1csc(-c2ccncc2)n1
• InChI: InChI=1S/C24H29N7OS/c32-24(29-22-17-33-23(27-22)18-6-10-25-11-7-18)28-21-5-3-4-19(26-21)16-30-14-8-20(9-15-30)31-12-1-2-13-31/h3-7,10-11,17,20H,1-2,8-9,12-16H2,(H2,26,28,29,32)
• InChIKey: MTLMUFKXXYPAAM-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 86.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.61
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-3-[6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-pyridinyl]urea?

The IUPAC name of 1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-3-[6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-pyridinyl]urea (CID 18771874) is 1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-3-[6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-pyridinyl]urea.

What is the SMILES notation for 1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-3-[6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-pyridinyl]urea?

The canonical SMILES for 1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-3-[6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-pyridinyl]urea is O=C(Nc1cccc(CN2CCC(N3CCCC3)CC2)n1)Nc1csc(-c2ccncc2)n1.

What is the InChIKey of 1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-3-[6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-pyridinyl]urea?

The InChIKey is MTLMUFKXXYPAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7OS/c32-24(29-22-17-33-23(27-22)18-6-10-25-11-7-18)28-21-5-3-4-19(26-21)16-30-14-8-20(9-15-30)31-12-1-2-13-31/h3-7,10-11,17,20H,1-2,8-9,12-16H2,(H2,26,28,29,32).

What are the key properties of 1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-3-[6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-pyridinyl]urea?

1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-3-[6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-pyridinyl]urea has a molecular weight of 463.61 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-3-[6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-pyridinyl]urea is sourced from PubChem (CID 18771874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).