N-[[(5S)-3-[4-[ethyl-[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]carbamoyl-(methylamino)amino]ethyl]amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C22H29F2N7O5S — CID 89067445

About N-[[(5S)-3-[4-[ethyl-[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]carbamoyl-(methylamino)amino]ethyl]amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[4-[ethyl-[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]carbamoyl-(methylamino)amino]ethyl]amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 89067445) has the molecular formula C22H29F2N7O5S and a molecular weight of 541.58 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[ethyl-[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]carbamoyl-(methylamino)amino]ethyl]amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[(5S)-3-[4-[ethyl-[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]carbamoyl-(methylamino)amino]ethyl]amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• PubChem CID: 89067445
• Molecular Formula: C22H29F2N7O5S
• Molecular Weight: 541.58 g/mol
• Exact Mass: 541.19
• IUPAC Name: N-[[(5S)-3-[4-[ethyl-[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]carbamoyl-(methylamino)amino]ethyl]amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• SMILES: CCN(CCN(NC)C(=O)Nc1nc(CO)cs1)c1c(F)cc(N2C[C@H](CNC(C)=O)OC2=O)cc1F
• InChI: InChI=1S/C22H29F2N7O5S/c1-4-29(5-6-31(25-3)21(34)28-20-27-14(11-32)12-37-20)19-17(23)7-15(8-18(19)24)30-10-16(36-22(30)35)9-26-13(2)33/h7-8,12,16,25,32H,4-6,9-11H2,1-3H3,(H,26,33)(H,27,28,34)/t16-/m0/s1
• InChIKey: XQIACPXATCNRDB-INIZCTEOSA-N
• XLogP: 1.87
• TPSA: 139.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.58
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-[ethyl-[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]carbamoyl-(methylamino)amino]ethyl]amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The IUPAC name of N-[[(5S)-3-[4-[ethyl-[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]carbamoyl-(methylamino)amino]ethyl]amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 89067445) is N-[[(5S)-3-[4-[ethyl-[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]carbamoyl-(methylamino)amino]ethyl]amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

What is the SMILES notation for N-[[(5S)-3-[4-[ethyl-[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]carbamoyl-(methylamino)amino]ethyl]amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The canonical SMILES for N-[[(5S)-3-[4-[ethyl-[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]carbamoyl-(methylamino)amino]ethyl]amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CCN(CCN(NC)C(=O)Nc1nc(CO)cs1)c1c(F)cc(N2C[C@H](CNC(C)=O)OC2=O)cc1F.

What is the InChIKey of N-[[(5S)-3-[4-[ethyl-[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]carbamoyl-(methylamino)amino]ethyl]amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The InChIKey is XQIACPXATCNRDB-INIZCTEOSA-N. The full InChI is InChI=1S/C22H29F2N7O5S/c1-4-29(5-6-31(25-3)21(34)28-20-27-14(11-32)12-37-20)19-17(23)7-15(8-18(19)24)30-10-16(36-22(30)35)9-26-13(2)33/h7-8,12,16,25,32H,4-6,9-11H2,1-3H3,(H,26,33)(H,27,28,34)/t16-/m0/s1.

What are the key properties of N-[[(5S)-3-[4-[ethyl-[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]carbamoyl-(methylamino)amino]ethyl]amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

N-[[(5S)-3-[4-[ethyl-[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]carbamoyl-(methylamino)amino]ethyl]amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 541.58 g/mol, XLogP of 1.87, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5S)-3-[4-[ethyl-[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]carbamoyl-(methylamino)amino]ethyl]amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 89067445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).