N-methyl-4-[(3-methylpiperazin-1-yl)methyl]-N-[(6-morpholin-4-yl-3-pyridinyl)sulfanyl]aniline

C22H31N5OS — CID 143811053

IUPACN-methyl-4-[(3-methylpiperazin-1-yl)methyl]-N-[(6-morpholin-4-yl-3-pyridinyl)sulfanyl]aniline
SMILESCC1CN(Cc2ccc(N(C)Sc3ccc(N4CCOCC4)nc3)cc2)CCN1
InChIInChI=1S/C22H31N5OS/c1-18-16-26(10-9-23-18)17-19-3-5-20(6-4-19)25(2)29-21-7-8-22(24-15-21)27-11-13-28-14-12-27/h3-8,15,18,23H,9-14,16-17H2,1-2H3
InChIKeyMRUJANPEQDHKNA-UHFFFAOYSA-N
MW413.59 g/mol
LogP2.86
Rot. Bonds6

About N-methyl-4-[(3-methylpiperazin-1-yl)methyl]-N-[(6-morpholin-4-yl-3-pyridinyl)sulfanyl]aniline

N-methyl-4-[(3-methylpiperazin-1-yl)methyl]-N-[(6-morpholin-4-yl-3-pyridinyl)sulfanyl]aniline (PubChem CID 143811053) has the molecular formula C22H31N5OS and a molecular weight of 413.59 g/mol. Its IUPAC name is N-methyl-4-[(3-methylpiperazin-1-yl)methyl]-N-[(6-morpholin-4-yl-3-pyridinyl)sulfanyl]aniline.

Molecular Properties

Compound NameN-methyl-4-[(3-methylpiperazin-1-yl)methyl]-N-[(6-morpholin-4-yl-3-pyridinyl)sulfanyl]aniline
PubChem CID143811053
Molecular FormulaC22H31N5OS
Molecular Weight413.59 g/mol
Exact Mass413.22
IUPAC NameN-methyl-4-[(3-methylpiperazin-1-yl)methyl]-N-[(6-morpholin-4-yl-3-pyridinyl)sulfanyl]aniline
SMILESCC1CN(Cc2ccc(N(C)Sc3ccc(N4CCOCC4)nc3)cc2)CCN1
InChIInChI=1S/C22H31N5OS/c1-18-16-26(10-9-23-18)17-19-3-5-20(6-4-19)25(2)29-21-7-8-22(24-15-21)27-11-13-28-14-12-27/h3-8,15,18,23H,9-14,16-17H2,1-2H3
InChIKeyMRUJANPEQDHKNA-UHFFFAOYSA-N
XLogP2.86
TPSA43.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methyl-4-[(3-methylpiperazin-1-yl)methyl]-N-[(6-morpholin-4-yl-3-pyridinyl)sulfanyl]aniline?
The IUPAC name of N-methyl-4-[(3-methylpiperazin-1-yl)methyl]-N-[(6-morpholin-4-yl-3-pyridinyl)sulfanyl]aniline (CID 143811053) is N-methyl-4-[(3-methylpiperazin-1-yl)methyl]-N-[(6-morpholin-4-yl-3-pyridinyl)sulfanyl]aniline.
What is the SMILES notation for N-methyl-4-[(3-methylpiperazin-1-yl)methyl]-N-[(6-morpholin-4-yl-3-pyridinyl)sulfanyl]aniline?
The canonical SMILES for N-methyl-4-[(3-methylpiperazin-1-yl)methyl]-N-[(6-morpholin-4-yl-3-pyridinyl)sulfanyl]aniline is CC1CN(Cc2ccc(N(C)Sc3ccc(N4CCOCC4)nc3)cc2)CCN1.
What is the InChIKey of N-methyl-4-[(3-methylpiperazin-1-yl)methyl]-N-[(6-morpholin-4-yl-3-pyridinyl)sulfanyl]aniline?
The InChIKey is MRUJANPEQDHKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5OS/c1-18-16-26(10-9-23-18)17-19-3-5-20(6-4-19)25(2)29-21-7-8-22(24-15-21)27-11-13-28-14-12-27/h3-8,15,18,23H,9-14,16-17H2,1-2H3.
What are the key properties of N-methyl-4-[(3-methylpiperazin-1-yl)methyl]-N-[(6-morpholin-4-yl-3-pyridinyl)sulfanyl]aniline?
N-methyl-4-[(3-methylpiperazin-1-yl)methyl]-N-[(6-morpholin-4-yl-3-pyridinyl)sulfanyl]aniline has a molecular weight of 413.59 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(3-methylpiperazin-1-yl)methyl]-N-[(6-morpholin-4-yl-3-pyridinyl)sulfanyl]aniline is sourced from PubChem (CID 143811053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).