2-fluoro-N-[1-(1-methylcyclopentyl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide

C35H44FN5O3S — CID 118454811

About 2-fluoro-N-[1-(1-methylcyclopentyl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide

2-fluoro-N-[1-(1-methylcyclopentyl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide (PubChem CID 118454811) has the molecular formula C35H44FN5O3S and a molecular weight of 633.83 g/mol. Its IUPAC name is 2-fluoro-N-[1-(1-methylcyclopentyl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[1-(1-methylcyclopentyl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide
• PubChem CID: 118454811
• Molecular Formula: C35H44FN5O3S
• Molecular Weight: 633.83 g/mol
• Exact Mass: 633.31
• IUPAC Name: 2-fluoro-N-[1-(1-methylcyclopentyl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide
• SMILES: CC(C)c1nnc(-c2ccc(Oc3cc(C(=O)NC4CCN(C5(C)CCCC5)CC4)c(F)cc3CN3C[C@@H](C)CC3=O)cc2)s1
• InChI: InChI=1S/C35H44FN5O3S/c1-22(2)33-38-39-34(45-33)24-7-9-27(10-8-24)44-30-19-28(29(36)18-25(30)21-40-20-23(3)17-31(40)42)32(43)37-26-11-15-41(16-12-26)35(4)13-5-6-14-35/h7-10,18-19,22-23,26H,5-6,11-17,20-21H2,1-4H3,(H,37,43)/t23-/m0/s1
• InChIKey: DSQUNAFTOAWHTH-QHCPKHFHSA-N
• XLogP: 7.16
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.83
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[1-(1-methylcyclopentyl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide?

The IUPAC name of 2-fluoro-N-[1-(1-methylcyclopentyl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide (CID 118454811) is 2-fluoro-N-[1-(1-methylcyclopentyl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide.

What is the SMILES notation for 2-fluoro-N-[1-(1-methylcyclopentyl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide?

The canonical SMILES for 2-fluoro-N-[1-(1-methylcyclopentyl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide is CC(C)c1nnc(-c2ccc(Oc3cc(C(=O)NC4CCN(C5(C)CCCC5)CC4)c(F)cc3CN3C[C@@H](C)CC3=O)cc2)s1.

What is the InChIKey of 2-fluoro-N-[1-(1-methylcyclopentyl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide?

The InChIKey is DSQUNAFTOAWHTH-QHCPKHFHSA-N. The full InChI is InChI=1S/C35H44FN5O3S/c1-22(2)33-38-39-34(45-33)24-7-9-27(10-8-24)44-30-19-28(29(36)18-25(30)21-40-20-23(3)17-31(40)42)32(43)37-26-11-15-41(16-12-26)35(4)13-5-6-14-35/h7-10,18-19,22-23,26H,5-6,11-17,20-21H2,1-4H3,(H,37,43)/t23-/m0/s1.

What are the key properties of 2-fluoro-N-[1-(1-methylcyclopentyl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide?

2-fluoro-N-[1-(1-methylcyclopentyl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide has a molecular weight of 633.83 g/mol, XLogP of 7.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[1-(1-methylcyclopentyl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide is sourced from PubChem (CID 118454811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).