N-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]-4,5-dihydro-1H-imidazol-2-amine;2-[(1-methylpiperidin-4-yl)oxy-[3-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]methyl]-1,3-benzothiazole

C51H63N11O3S2 — CID 87427905

IUPACN-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]-4,5-dihydro-1H-imidazol-2-amine;2-[(1-methylpiperidin-4-yl)oxy-[3-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]methyl]-1,3-benzothiazole
SMILESCN1CCC(OC(c2cccc(OCCCCn3cncn3)c2)c2nc3ccccc3s2)CC1.CN1CCC(OC(c2cccc(SCCNC3=NCCN3)c2)c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C26H31N5O2S.C25H32N6OS/c1-30-14-11-21(12-15-30)33-25(26-29-23-9-2-3-10-24(23)34-26)20-7-6-8-22(17-20)32-16-5-4-13-31-19-27-18-28-31;1-31-14-9-19(10-15-31)32-23(24-29-21-7-2-3-8-22(21)30-24)18-5-4-6-20(17-18)33-16-13-28-25-26-11-12-27-25/h2-3,6-10,17-19,21,25H,4-5,11-16H2,1H3;2-8,17,19,23H,9-16H2,1H3,(H,29,30)(H2,26,27,28)
InChIKeyPIVZWSFEHXHEFL-UHFFFAOYSA-N
MW942.27 g/mol
LogP8.35
Rot. Bonds18

About N-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]-4,5-dihydro-1H-imidazol-2-amine;2-[(1-methylpiperidin-4-yl)oxy-[3-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]methyl]-1,3-benzothiazole

N-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]-4,5-dihydro-1H-imidazol-2-amine;2-[(1-methylpiperidin-4-yl)oxy-[3-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]methyl]-1,3-benzothiazole (PubChem CID 87427905) has the molecular formula C51H63N11O3S2 and a molecular weight of 942.27 g/mol. Its IUPAC name is N-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]-4,5-dihydro-1H-imidazol-2-amine;2-[(1-methylpiperidin-4-yl)oxy-[3-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]methyl]-1,3-benzothiazole.

Molecular Properties

Compound NameN-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]-4,5-dihydro-1H-imidazol-2-amine;2-[(1-methylpiperidin-4-yl)oxy-[3-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]methyl]-1,3-benzothiazole
PubChem CID87427905
Molecular FormulaC51H63N11O3S2
Molecular Weight942.27 g/mol
Exact Mass941.46
IUPAC NameN-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]-4,5-dihydro-1H-imidazol-2-amine;2-[(1-methylpiperidin-4-yl)oxy-[3-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]methyl]-1,3-benzothiazole
SMILESCN1CCC(OC(c2cccc(OCCCCn3cncn3)c2)c2nc3ccccc3s2)CC1.CN1CCC(OC(c2cccc(SCCNC3=NCCN3)c2)c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C26H31N5O2S.C25H32N6OS/c1-30-14-11-21(12-15-30)33-25(26-29-23-9-2-3-10-24(23)34-26)20-7-6-8-22(17-20)32-16-5-4-13-31-19-27-18-28-31;1-31-14-9-19(10-15-31)32-23(24-29-21-7-2-3-8-22(21)30-24)18-5-4-6-20(17-18)33-16-13-28-25-26-11-12-27-25/h2-3,6-10,17-19,21,25H,4-5,11-16H2,1H3;2-8,17,19,23H,9-16H2,1H3,(H,29,30)(H2,26,27,28)
InChIKeyPIVZWSFEHXHEFL-UHFFFAOYSA-N
XLogP8.35
TPSA142.87 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.27
LogP ≤ 58.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]-4,5-dihydro-1H-imidazol-2-amine;2-[(1-methylpiperidin-4-yl)oxy-[3-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]methyl]-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]-4,5-dihydro-1H-imidazol-2-amine;2-[(1-methylpiperidin-4-yl)oxy-[3-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]methyl]-1,3-benzothiazole?
The IUPAC name of N-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]-4,5-dihydro-1H-imidazol-2-amine;2-[(1-methylpiperidin-4-yl)oxy-[3-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]methyl]-1,3-benzothiazole (CID 87427905) is N-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]-4,5-dihydro-1H-imidazol-2-amine;2-[(1-methylpiperidin-4-yl)oxy-[3-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]methyl]-1,3-benzothiazole.
What is the SMILES notation for N-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]-4,5-dihydro-1H-imidazol-2-amine;2-[(1-methylpiperidin-4-yl)oxy-[3-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]methyl]-1,3-benzothiazole?
The canonical SMILES for N-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]-4,5-dihydro-1H-imidazol-2-amine;2-[(1-methylpiperidin-4-yl)oxy-[3-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]methyl]-1,3-benzothiazole is CN1CCC(OC(c2cccc(OCCCCn3cncn3)c2)c2nc3ccccc3s2)CC1.CN1CCC(OC(c2cccc(SCCNC3=NCCN3)c2)c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of N-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]-4,5-dihydro-1H-imidazol-2-amine;2-[(1-methylpiperidin-4-yl)oxy-[3-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]methyl]-1,3-benzothiazole?
The InChIKey is PIVZWSFEHXHEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2S.C25H32N6OS/c1-30-14-11-21(12-15-30)33-25(26-29-23-9-2-3-10-24(23)34-26)20-7-6-8-22(17-20)32-16-5-4-13-31-19-27-18-28-31;1-31-14-9-19(10-15-31)32-23(24-29-21-7-2-3-8-22(21)30-24)18-5-4-6-20(17-18)33-16-13-28-25-26-11-12-27-25/h2-3,6-10,17-19,21,25H,4-5,11-16H2,1H3;2-8,17,19,23H,9-16H2,1H3,(H,29,30)(H2,26,27,28).
What are the key properties of N-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]-4,5-dihydro-1H-imidazol-2-amine;2-[(1-methylpiperidin-4-yl)oxy-[3-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]methyl]-1,3-benzothiazole?
N-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]-4,5-dihydro-1H-imidazol-2-amine;2-[(1-methylpiperidin-4-yl)oxy-[3-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]methyl]-1,3-benzothiazole has a molecular weight of 942.27 g/mol, XLogP of 8.35, 18 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]-4,5-dihydro-1H-imidazol-2-amine;2-[(1-methylpiperidin-4-yl)oxy-[3-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]methyl]-1,3-benzothiazole is sourced from PubChem (CID 87427905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).