N'-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl]-N-methyl-N'-[(1-methylcyclopropyl)methyl]propane-1,3-diamine;ethane;1-fluoro-4-methylbenzene;[4-(hydroxymethyl)-5-methoxyoxolan-3-yl] formate

C35H53FN4O5S2 — CID 144962254

About N'-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl]-N-methyl-N'-[(1-methylcyclopropyl)methyl]propane-1,3-diamine;ethane;1-fluoro-4-methylbenzene;[4-(hydroxymethyl)-5-methoxyoxolan-3-yl] formate

N'-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl]-N-methyl-N'-[(1-methylcyclopropyl)methyl]propane-1,3-diamine;ethane;1-fluoro-4-methylbenzene;[4-(hydroxymethyl)-5-methoxyoxolan-3-yl] formate (PubChem CID 144962254) has the molecular formula C35H53FN4O5S2 and a molecular weight of 692.96 g/mol. Its IUPAC name is N'-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl]-N-methyl-N'-[(1-methylcyclopropyl)methyl]propane-1,3-diamine;ethane;1-fluoro-4-methylbenzene;[4-(hydroxymethyl)-5-methoxyoxolan-3-yl] formate.

Molecular Properties

• Compound Name: N'-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl]-N-methyl-N'-[(1-methylcyclopropyl)methyl]propane-1,3-diamine;ethane;1-fluoro-4-methylbenzene;[4-(hydroxymethyl)-5-methoxyoxolan-3-yl] formate
• PubChem CID: 144962254
• Molecular Formula: C35H53FN4O5S2
• Molecular Weight: 692.96 g/mol
• Exact Mass: 692.34
• IUPAC Name: N'-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl]-N-methyl-N'-[(1-methylcyclopropyl)methyl]propane-1,3-diamine;ethane;1-fluoro-4-methylbenzene;[4-(hydroxymethyl)-5-methoxyoxolan-3-yl] formate
• SMILES: CC.CNCCCN(CC1(C)CC1)Sc1ccc2nc(NC3CC3)sc2c1.COC1OCC(OC=O)C1CO.Cc1ccc(F)cc1
• InChI: InChI=1S/C19H28N4S2.C7H7F.C7H12O5.C2H6/c1-19(8-9-19)13-23(11-3-10-20-2)25-15-6-7-16-17(12-15)24-18(22-16)21-14-4-5-14;1-6-2-4-7(8)5-3-6;1-10-7-5(2-8)6(3-11-7)12-4-9;1-2/h6-7,12,14,20H,3-5,8-11,13H2,1-2H3,(H,21,22);2-5H,1H3;4-8H,2-3H2,1H3;1-2H3
• InChIKey: LTYKEGAPEQMIAZ-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 105.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.96
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl]-N-methyl-N'-[(1-methylcyclopropyl)methyl]propane-1,3-diamine;ethane;1-fluoro-4-methylbenzene;[4-(hydroxymethyl)-5-methoxyoxolan-3-yl] formate?

The IUPAC name of N'-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl]-N-methyl-N'-[(1-methylcyclopropyl)methyl]propane-1,3-diamine;ethane;1-fluoro-4-methylbenzene;[4-(hydroxymethyl)-5-methoxyoxolan-3-yl] formate (CID 144962254) is N'-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl]-N-methyl-N'-[(1-methylcyclopropyl)methyl]propane-1,3-diamine;ethane;1-fluoro-4-methylbenzene;[4-(hydroxymethyl)-5-methoxyoxolan-3-yl] formate.

What is the SMILES notation for N'-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl]-N-methyl-N'-[(1-methylcyclopropyl)methyl]propane-1,3-diamine;ethane;1-fluoro-4-methylbenzene;[4-(hydroxymethyl)-5-methoxyoxolan-3-yl] formate?

The canonical SMILES for N'-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl]-N-methyl-N'-[(1-methylcyclopropyl)methyl]propane-1,3-diamine;ethane;1-fluoro-4-methylbenzene;[4-(hydroxymethyl)-5-methoxyoxolan-3-yl] formate is CC.CNCCCN(CC1(C)CC1)Sc1ccc2nc(NC3CC3)sc2c1.COC1OCC(OC=O)C1CO.Cc1ccc(F)cc1.

What is the InChIKey of N'-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl]-N-methyl-N'-[(1-methylcyclopropyl)methyl]propane-1,3-diamine;ethane;1-fluoro-4-methylbenzene;[4-(hydroxymethyl)-5-methoxyoxolan-3-yl] formate?

The InChIKey is LTYKEGAPEQMIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4S2.C7H7F.C7H12O5.C2H6/c1-19(8-9-19)13-23(11-3-10-20-2)25-15-6-7-16-17(12-15)24-18(22-16)21-14-4-5-14;1-6-2-4-7(8)5-3-6;1-10-7-5(2-8)6(3-11-7)12-4-9;1-2/h6-7,12,14,20H,3-5,8-11,13H2,1-2H3,(H,21,22);2-5H,1H3;4-8H,2-3H2,1H3;1-2H3.

What are the key properties of N'-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl]-N-methyl-N'-[(1-methylcyclopropyl)methyl]propane-1,3-diamine;ethane;1-fluoro-4-methylbenzene;[4-(hydroxymethyl)-5-methoxyoxolan-3-yl] formate?

N'-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl]-N-methyl-N'-[(1-methylcyclopropyl)methyl]propane-1,3-diamine;ethane;1-fluoro-4-methylbenzene;[4-(hydroxymethyl)-5-methoxyoxolan-3-yl] formate has a molecular weight of 692.96 g/mol, XLogP of 6.89, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl]-N-methyl-N'-[(1-methylcyclopropyl)methyl]propane-1,3-diamine;ethane;1-fluoro-4-methylbenzene;[4-(hydroxymethyl)-5-methoxyoxolan-3-yl] formate is sourced from PubChem (CID 144962254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).