N-(2-fluoroethyl)-2-[[hydroxy-[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazol-4-yl]methyl]amino]-5-[[(2S)-2-methylmorpholin-4-yl]methyl]benzamide

C24H34FN5O4S — CID 143797191

About N-(2-fluoroethyl)-2-[[hydroxy-[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazol-4-yl]methyl]amino]-5-[[(2S)-2-methylmorpholin-4-yl]methyl]benzamide

N-(2-fluoroethyl)-2-[[hydroxy-[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazol-4-yl]methyl]amino]-5-[[(2S)-2-methylmorpholin-4-yl]methyl]benzamide (PubChem CID 143797191) has the molecular formula C24H34FN5O4S and a molecular weight of 507.63 g/mol. Its IUPAC name is N-(2-fluoroethyl)-2-[[hydroxy-[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazol-4-yl]methyl]amino]-5-[[(2S)-2-methylmorpholin-4-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-(2-fluoroethyl)-2-[[hydroxy-[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazol-4-yl]methyl]amino]-5-[[(2S)-2-methylmorpholin-4-yl]methyl]benzamide
• PubChem CID: 143797191
• Molecular Formula: C24H34FN5O4S
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.23
• IUPAC Name: N-(2-fluoroethyl)-2-[[hydroxy-[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazol-4-yl]methyl]amino]-5-[[(2S)-2-methylmorpholin-4-yl]methyl]benzamide
• SMILES: CO[C@H]1CCN(c2nc(C(O)Nc3ccc(CN4CCO[C@@H](C)C4)cc3C(=O)NCCF)cs2)C1
• InChI: InChI=1S/C24H34FN5O4S/c1-16-12-29(9-10-34-16)13-17-3-4-20(19(11-17)22(31)26-7-6-25)27-23(32)21-15-35-24(28-21)30-8-5-18(14-30)33-2/h3-4,11,15-16,18,23,27,32H,5-10,12-14H2,1-2H3,(H,26,31)/t16-,18-,23?/m0/s1
• InChIKey: MUQJJVLMNNAMNC-WSJPMQGYSA-N
• XLogP: 2.39
• TPSA: 99.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoroethyl)-2-[[hydroxy-[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazol-4-yl]methyl]amino]-5-[[(2S)-2-methylmorpholin-4-yl]methyl]benzamide?

The IUPAC name of N-(2-fluoroethyl)-2-[[hydroxy-[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazol-4-yl]methyl]amino]-5-[[(2S)-2-methylmorpholin-4-yl]methyl]benzamide (CID 143797191) is N-(2-fluoroethyl)-2-[[hydroxy-[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazol-4-yl]methyl]amino]-5-[[(2S)-2-methylmorpholin-4-yl]methyl]benzamide.

What is the SMILES notation for N-(2-fluoroethyl)-2-[[hydroxy-[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazol-4-yl]methyl]amino]-5-[[(2S)-2-methylmorpholin-4-yl]methyl]benzamide?

The canonical SMILES for N-(2-fluoroethyl)-2-[[hydroxy-[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazol-4-yl]methyl]amino]-5-[[(2S)-2-methylmorpholin-4-yl]methyl]benzamide is CO[C@H]1CCN(c2nc(C(O)Nc3ccc(CN4CCO[C@@H](C)C4)cc3C(=O)NCCF)cs2)C1.

What is the InChIKey of N-(2-fluoroethyl)-2-[[hydroxy-[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazol-4-yl]methyl]amino]-5-[[(2S)-2-methylmorpholin-4-yl]methyl]benzamide?

The InChIKey is MUQJJVLMNNAMNC-WSJPMQGYSA-N. The full InChI is InChI=1S/C24H34FN5O4S/c1-16-12-29(9-10-34-16)13-17-3-4-20(19(11-17)22(31)26-7-6-25)27-23(32)21-15-35-24(28-21)30-8-5-18(14-30)33-2/h3-4,11,15-16,18,23,27,32H,5-10,12-14H2,1-2H3,(H,26,31)/t16-,18-,23?/m0/s1.

What are the key properties of N-(2-fluoroethyl)-2-[[hydroxy-[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazol-4-yl]methyl]amino]-5-[[(2S)-2-methylmorpholin-4-yl]methyl]benzamide?

N-(2-fluoroethyl)-2-[[hydroxy-[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazol-4-yl]methyl]amino]-5-[[(2S)-2-methylmorpholin-4-yl]methyl]benzamide has a molecular weight of 507.63 g/mol, XLogP of 2.39, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluoroethyl)-2-[[hydroxy-[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazol-4-yl]methyl]amino]-5-[[(2S)-2-methylmorpholin-4-yl]methyl]benzamide is sourced from PubChem (CID 143797191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).