N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[4-[2-methoxyethyl(methyl)sulfamoyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide

About N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[4-[2-methoxyethyl(methyl)sulfamoyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide

N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[4-[2-methoxyethyl(methyl)sulfamoyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (PubChem CID 91602358) has the molecular formula C27H38N6O7S2 and a molecular weight of 622.77 g/mol. Its IUPAC name is N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[4-[2-methoxyethyl(methyl)sulfamoyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide.

Molecular Properties

Compound Name	N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[4-[2-methoxyethyl(methyl)sulfamoyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
PubChem CID	91602358
Molecular Formula	C27H38N6O7S2
Molecular Weight	622.77 g/mol
Exact Mass	622.22
IUPAC Name	N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[4-[2-methoxyethyl(methyl)sulfamoyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
SMILES	COCCN(C)S(=O)(=O)c1ccc(C(=NO[C@@H]2CCOC2)C(=O)Nc2ncc(CN3CCN(C(C)=O)[C@@H](C)C3)s2)cc1
InChI	InChI=1S/C27H38N6O7S2/c1-19-16-32(10-11-33(19)20(2)34)17-23-15-28-27(41-23)29-26(35)25(30-40-22-9-13-39-18-22)21-5-7-24(8-6-21)42(36,37)31(3)12-14-38-4/h5-8,15,19,22H,9-14,16-18H2,1-4H3,(H,28,29,35)/t19-,22+/m0/s1
InChIKey	HBMFUNRBQHTSPH-SIKLNZKXSA-N
XLogP	1.61
TPSA	142.97 Å²
H-Bond Donors	1
H-Bond Acceptors	11
Rotatable Bonds	12
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.77
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[4-[2-methoxyethyl(methyl)sulfamoyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

The IUPAC name of N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[4-[2-methoxyethyl(methyl)sulfamoyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (CID 91602358) is N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[4-[2-methoxyethyl(methyl)sulfamoyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide.

What is the SMILES notation for N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[4-[2-methoxyethyl(methyl)sulfamoyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

The canonical SMILES for N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[4-[2-methoxyethyl(methyl)sulfamoyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is COCCN(C)S(=O)(=O)c1ccc(C(=NO[C@@H]2CCOC2)C(=O)Nc2ncc(CN3CCN(C(C)=O)[C@@H](C)C3)s2)cc1.

What is the InChIKey of N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[4-[2-methoxyethyl(methyl)sulfamoyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

The InChIKey is HBMFUNRBQHTSPH-SIKLNZKXSA-N. The full InChI is InChI=1S/C27H38N6O7S2/c1-19-16-32(10-11-33(19)20(2)34)17-23-15-28-27(41-23)29-26(35)25(30-40-22-9-13-39-18-22)21-5-7-24(8-6-21)42(36,37)31(3)12-14-38-4/h5-8,15,19,22H,9-14,16-18H2,1-4H3,(H,28,29,35)/t19-,22+/m0/s1.

What are the key properties of N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[4-[2-methoxyethyl(methyl)sulfamoyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[4-[2-methoxyethyl(methyl)sulfamoyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide has a molecular weight of 622.77 g/mol, XLogP of 1.61, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[4-[2-methoxyethyl(methyl)sulfamoyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is sourced from PubChem (CID 91602358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).