N-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methyl]-1-[2-[5-(morpholin-4-ylmethyl)furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]propan-2-amine

C31H32N6O3S2 — CID 145098839

IUPACN-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methyl]-1-[2-[5-(morpholin-4-ylmethyl)furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]propan-2-amine
SMILESCC(Cc1ccc2nc(Sc3ccc(CN4CCOCC4)o3)[nH]c2c1)NCc1ccc(Sc2nc3ccccc3[nH]2)o1
InChIInChI=1S/C31H32N6O3S2/c1-20(32-18-22-7-10-28(39-22)41-30-33-24-4-2-3-5-25(24)34-30)16-21-6-9-26-27(17-21)36-31(35-26)42-29-11-8-23(40-29)19-37-12-14-38-15-13-37/h2-11,17,20,32H,12-16,18-19H2,1H3,(H,33,34)(H,35,36)
InChIKeyNVCXFEJTIRWHRT-UHFFFAOYSA-N
MW600.77 g/mol
LogP6.48
Rot. Bonds11

About N-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methyl]-1-[2-[5-(morpholin-4-ylmethyl)furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]propan-2-amine

N-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methyl]-1-[2-[5-(morpholin-4-ylmethyl)furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]propan-2-amine (PubChem CID 145098839) has the molecular formula C31H32N6O3S2 and a molecular weight of 600.77 g/mol. Its IUPAC name is N-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methyl]-1-[2-[5-(morpholin-4-ylmethyl)furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methyl]-1-[2-[5-(morpholin-4-ylmethyl)furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]propan-2-amine
PubChem CID145098839
Molecular FormulaC31H32N6O3S2
Molecular Weight600.77 g/mol
Exact Mass600.20
IUPAC NameN-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methyl]-1-[2-[5-(morpholin-4-ylmethyl)furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]propan-2-amine
SMILESCC(Cc1ccc2nc(Sc3ccc(CN4CCOCC4)o3)[nH]c2c1)NCc1ccc(Sc2nc3ccccc3[nH]2)o1
InChIInChI=1S/C31H32N6O3S2/c1-20(32-18-22-7-10-28(39-22)41-30-33-24-4-2-3-5-25(24)34-30)16-21-6-9-26-27(17-21)36-31(35-26)42-29-11-8-23(40-29)19-37-12-14-38-15-13-37/h2-11,17,20,32H,12-16,18-19H2,1H3,(H,33,34)(H,35,36)
InChIKeyNVCXFEJTIRWHRT-UHFFFAOYSA-N
XLogP6.48
TPSA108.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.77
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methyl]-1-[2-[5-(morpholin-4-ylmethyl)furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]propan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methyl]-1-[2-[5-(morpholin-4-ylmethyl)furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]propan-2-amine?
The IUPAC name of N-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methyl]-1-[2-[5-(morpholin-4-ylmethyl)furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]propan-2-amine (CID 145098839) is N-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methyl]-1-[2-[5-(morpholin-4-ylmethyl)furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]propan-2-amine.
What is the SMILES notation for N-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methyl]-1-[2-[5-(morpholin-4-ylmethyl)furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]propan-2-amine?
The canonical SMILES for N-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methyl]-1-[2-[5-(morpholin-4-ylmethyl)furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]propan-2-amine is CC(Cc1ccc2nc(Sc3ccc(CN4CCOCC4)o3)[nH]c2c1)NCc1ccc(Sc2nc3ccccc3[nH]2)o1.
What is the InChIKey of N-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methyl]-1-[2-[5-(morpholin-4-ylmethyl)furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]propan-2-amine?
The InChIKey is NVCXFEJTIRWHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O3S2/c1-20(32-18-22-7-10-28(39-22)41-30-33-24-4-2-3-5-25(24)34-30)16-21-6-9-26-27(17-21)36-31(35-26)42-29-11-8-23(40-29)19-37-12-14-38-15-13-37/h2-11,17,20,32H,12-16,18-19H2,1H3,(H,33,34)(H,35,36).
What are the key properties of N-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methyl]-1-[2-[5-(morpholin-4-ylmethyl)furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]propan-2-amine?
N-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methyl]-1-[2-[5-(morpholin-4-ylmethyl)furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]propan-2-amine has a molecular weight of 600.77 g/mol, XLogP of 6.48, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methyl]-1-[2-[5-(morpholin-4-ylmethyl)furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]propan-2-amine is sourced from PubChem (CID 145098839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).