N-benzyl-3-morpholin-4-yl-N-[4-(piperazin-1-ylmethyl)phenyl]sulfanylpropan-1-amine

C25H36N4OS — CID 89232199

IUPACN-benzyl-3-morpholin-4-yl-N-[4-(piperazin-1-ylmethyl)phenyl]sulfanylpropan-1-amine
SMILESc1ccc(CN(CCCN2CCOCC2)Sc2ccc(CN3CCNCC3)cc2)cc1
InChIInChI=1S/C25H36N4OS/c1-2-5-23(6-3-1)22-29(14-4-13-27-17-19-30-20-18-27)31-25-9-7-24(8-10-25)21-28-15-11-26-12-16-28/h1-3,5-10,26H,4,11-22H2
InChIKeyRSGZYZSPIDTOFC-UHFFFAOYSA-N
MW440.66 g/mol
LogP3.32
Rot. Bonds10

About N-benzyl-3-morpholin-4-yl-N-[4-(piperazin-1-ylmethyl)phenyl]sulfanylpropan-1-amine

N-benzyl-3-morpholin-4-yl-N-[4-(piperazin-1-ylmethyl)phenyl]sulfanylpropan-1-amine (PubChem CID 89232199) has the molecular formula C25H36N4OS and a molecular weight of 440.66 g/mol. Its IUPAC name is N-benzyl-3-morpholin-4-yl-N-[4-(piperazin-1-ylmethyl)phenyl]sulfanylpropan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-morpholin-4-yl-N-[4-(piperazin-1-ylmethyl)phenyl]sulfanylpropan-1-amine
PubChem CID89232199
Molecular FormulaC25H36N4OS
Molecular Weight440.66 g/mol
Exact Mass440.26
IUPAC NameN-benzyl-3-morpholin-4-yl-N-[4-(piperazin-1-ylmethyl)phenyl]sulfanylpropan-1-amine
SMILESc1ccc(CN(CCCN2CCOCC2)Sc2ccc(CN3CCNCC3)cc2)cc1
InChIInChI=1S/C25H36N4OS/c1-2-5-23(6-3-1)22-29(14-4-13-27-17-19-30-20-18-27)31-25-9-7-24(8-10-25)21-28-15-11-26-12-16-28/h1-3,5-10,26H,4,11-22H2
InChIKeyRSGZYZSPIDTOFC-UHFFFAOYSA-N
XLogP3.32
TPSA30.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.66
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-morpholin-4-yl-N-[4-(piperazin-1-ylmethyl)phenyl]sulfanylpropan-1-amine?
The IUPAC name of N-benzyl-3-morpholin-4-yl-N-[4-(piperazin-1-ylmethyl)phenyl]sulfanylpropan-1-amine (CID 89232199) is N-benzyl-3-morpholin-4-yl-N-[4-(piperazin-1-ylmethyl)phenyl]sulfanylpropan-1-amine.
What is the SMILES notation for N-benzyl-3-morpholin-4-yl-N-[4-(piperazin-1-ylmethyl)phenyl]sulfanylpropan-1-amine?
The canonical SMILES for N-benzyl-3-morpholin-4-yl-N-[4-(piperazin-1-ylmethyl)phenyl]sulfanylpropan-1-amine is c1ccc(CN(CCCN2CCOCC2)Sc2ccc(CN3CCNCC3)cc2)cc1.
What is the InChIKey of N-benzyl-3-morpholin-4-yl-N-[4-(piperazin-1-ylmethyl)phenyl]sulfanylpropan-1-amine?
The InChIKey is RSGZYZSPIDTOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4OS/c1-2-5-23(6-3-1)22-29(14-4-13-27-17-19-30-20-18-27)31-25-9-7-24(8-10-25)21-28-15-11-26-12-16-28/h1-3,5-10,26H,4,11-22H2.
What are the key properties of N-benzyl-3-morpholin-4-yl-N-[4-(piperazin-1-ylmethyl)phenyl]sulfanylpropan-1-amine?
N-benzyl-3-morpholin-4-yl-N-[4-(piperazin-1-ylmethyl)phenyl]sulfanylpropan-1-amine has a molecular weight of 440.66 g/mol, XLogP of 3.32, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-morpholin-4-yl-N-[4-(piperazin-1-ylmethyl)phenyl]sulfanylpropan-1-amine is sourced from PubChem (CID 89232199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).