N-[(5-chloro-2-methoxyphenyl)sulfanylmethyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline

C20H26ClN3OS — CID 146321386

IUPACN-[(5-chloro-2-methoxyphenyl)sulfanylmethyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline
SMILESCOc1ccc(Cl)cc1SCNc1ccc(CN2CCN(C)CC2)cc1
InChIInChI=1S/C20H26ClN3OS/c1-23-9-11-24(12-10-23)14-16-3-6-18(7-4-16)22-15-26-20-13-17(21)5-8-19(20)25-2/h3-8,13,22H,9-12,14-15H2,1-2H3
InChIKeyJPZRRFLGRNEXKO-UHFFFAOYSA-N
MW391.97 g/mol
LogP4.26
Rot. Bonds7

About N-[(5-chloro-2-methoxyphenyl)sulfanylmethyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline

N-[(5-chloro-2-methoxyphenyl)sulfanylmethyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline (PubChem CID 146321386) has the molecular formula C20H26ClN3OS and a molecular weight of 391.97 g/mol. Its IUPAC name is N-[(5-chloro-2-methoxyphenyl)sulfanylmethyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline.

Molecular Properties

Compound NameN-[(5-chloro-2-methoxyphenyl)sulfanylmethyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline
PubChem CID146321386
Molecular FormulaC20H26ClN3OS
Molecular Weight391.97 g/mol
Exact Mass391.15
IUPAC NameN-[(5-chloro-2-methoxyphenyl)sulfanylmethyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline
SMILESCOc1ccc(Cl)cc1SCNc1ccc(CN2CCN(C)CC2)cc1
InChIInChI=1S/C20H26ClN3OS/c1-23-9-11-24(12-10-23)14-16-3-6-18(7-4-16)22-15-26-20-13-17(21)5-8-19(20)25-2/h3-8,13,22H,9-12,14-15H2,1-2H3
InChIKeyJPZRRFLGRNEXKO-UHFFFAOYSA-N
XLogP4.26
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.97
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzenesulfonamide
CID 71730050
N-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]aniline
CID 112721064
N-(2-ethylbutyl)-4-[(4-methylpiperazin-1-yl)methyl]aniline
CID 112721076
3-fluoro-4-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 82889797
1-[3-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]propyl]-4-methylpiperazine
CID 170863506
N-(4-chlorophenyl)-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 31773245
[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanamine
CID 84754851
3-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiophene-2-carboxamide
CID 75369910
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-methylpiperazine
CID 782865
N-[[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]cyclopropanamine
CID 84746066
3-(5-chloro-2-methoxyphenyl)sulfanyl-3-methylbutan-1-amine
CID 117032753
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111201541

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methoxyphenyl)sulfanylmethyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline?
The IUPAC name of N-[(5-chloro-2-methoxyphenyl)sulfanylmethyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline (CID 146321386) is N-[(5-chloro-2-methoxyphenyl)sulfanylmethyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline.
What is the SMILES notation for N-[(5-chloro-2-methoxyphenyl)sulfanylmethyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline?
The canonical SMILES for N-[(5-chloro-2-methoxyphenyl)sulfanylmethyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline is COc1ccc(Cl)cc1SCNc1ccc(CN2CCN(C)CC2)cc1.
What is the InChIKey of N-[(5-chloro-2-methoxyphenyl)sulfanylmethyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline?
The InChIKey is JPZRRFLGRNEXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3OS/c1-23-9-11-24(12-10-23)14-16-3-6-18(7-4-16)22-15-26-20-13-17(21)5-8-19(20)25-2/h3-8,13,22H,9-12,14-15H2,1-2H3.
What are the key properties of N-[(5-chloro-2-methoxyphenyl)sulfanylmethyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline?
N-[(5-chloro-2-methoxyphenyl)sulfanylmethyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline has a molecular weight of 391.97 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methoxyphenyl)sulfanylmethyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline is sourced from PubChem (CID 146321386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).