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

C22H27N7O2S — CID 18772153

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

1-[6-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea (PubChem CID 18772153) has the molecular formula C22H27N7O2S and a molecular weight of 453.57 g/mol. Its IUPAC name is 1-[6-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea.

Molecular Properties

• Compound Name: 1-[6-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea
• PubChem CID: 18772153
• Molecular Formula: C22H27N7O2S
• Molecular Weight: 453.57 g/mol
• Exact Mass: 453.19
• IUPAC Name: 1-[6-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea
• SMILES: O=C(Nc1cccc(CN2CCC(NCCO)CC2)n1)Nc1csc(-c2ccncc2)n1
• InChI: InChI=1S/C22H27N7O2S/c30-13-10-24-17-6-11-29(12-7-17)14-18-2-1-3-19(25-18)27-22(31)28-20-15-32-21(26-20)16-4-8-23-9-5-16/h1-5,8-9,15,17,24,30H,6-7,10-14H2,(H2,25,27,28,31)
• InChIKey: XTIPQVVYWSIKNU-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 115.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.57
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[6-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea (CID 18772153) is 1-[6-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea.

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

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

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

The InChIKey is XTIPQVVYWSIKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2S/c30-13-10-24-17-6-11-29(12-7-17)14-18-2-1-3-19(25-18)27-22(31)28-20-15-32-21(26-20)16-4-8-23-9-5-16/h1-5,8-9,15,17,24,30H,6-7,10-14H2,(H2,25,27,28,31).

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

1-[6-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea has a molecular weight of 453.57 g/mol, XLogP of 2.79, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea is sourced from PubChem (CID 18772153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).