N-(oxolan-2-ylmethyl)-3-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]propanamide

C21H30N4O2S — CID 45241975

About N-(oxolan-2-ylmethyl)-3-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]propanamide

N-(oxolan-2-ylmethyl)-3-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]propanamide (PubChem CID 45241975) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-3-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]propanamide.

Molecular Properties

• Compound Name: N-(oxolan-2-ylmethyl)-3-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]propanamide
• PubChem CID: 45241975
• Molecular Formula: C21H30N4O2S
• Molecular Weight: 402.56 g/mol
• Exact Mass: 402.21
• IUPAC Name: N-(oxolan-2-ylmethyl)-3-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]propanamide
• SMILES: O=C(CCC1CCN(Cc2cccn2-c2nccs2)CC1)NCC1CCCO1
• InChI: InChI=1S/C21H30N4O2S/c26-20(23-15-19-4-2-13-27-19)6-5-17-7-11-24(12-8-17)16-18-3-1-10-25(18)21-22-9-14-28-21/h1,3,9-10,14,17,19H,2,4-8,11-13,15-16H2,(H,23,26)
• InChIKey: VLTXCCAFSUTDEI-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.56
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-3-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]propanamide?

The IUPAC name of N-(oxolan-2-ylmethyl)-3-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]propanamide (CID 45241975) is N-(oxolan-2-ylmethyl)-3-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]propanamide.

What is the SMILES notation for N-(oxolan-2-ylmethyl)-3-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]propanamide?

The canonical SMILES for N-(oxolan-2-ylmethyl)-3-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]propanamide is O=C(CCC1CCN(Cc2cccn2-c2nccs2)CC1)NCC1CCCO1.

What is the InChIKey of N-(oxolan-2-ylmethyl)-3-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]propanamide?

The InChIKey is VLTXCCAFSUTDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S/c26-20(23-15-19-4-2-13-27-19)6-5-17-7-11-24(12-8-17)16-18-3-1-10-25(18)21-22-9-14-28-21/h1,3,9-10,14,17,19H,2,4-8,11-13,15-16H2,(H,23,26).

What are the key properties of N-(oxolan-2-ylmethyl)-3-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]propanamide?

N-(oxolan-2-ylmethyl)-3-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]propanamide has a molecular weight of 402.56 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(oxolan-2-ylmethyl)-3-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]propanamide is sourced from PubChem (CID 45241975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).