4-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-N-methoxysulfanylaniline

C20H23N3O2S — CID 142814958

IUPAC4-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-N-methoxysulfanylaniline
SMILESCOSNc1ccc(N2CCN(Cc3cc4ccccc4o3)CC2)cc1
InChIInChI=1S/C20H23N3O2S/c1-24-26-21-17-6-8-18(9-7-17)23-12-10-22(11-13-23)15-19-14-16-4-2-3-5-20(16)25-19/h2-9,14,21H,10-13,15H2,1H3
InChIKeyIGLKBMRCMZSPLQ-UHFFFAOYSA-N
MW369.49 g/mol
LogP4.38
Rot. Bonds6

About 4-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-N-methoxysulfanylaniline

4-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-N-methoxysulfanylaniline (PubChem CID 142814958) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 4-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-N-methoxysulfanylaniline.

Molecular Properties

Compound Name4-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-N-methoxysulfanylaniline
PubChem CID142814958
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name4-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-N-methoxysulfanylaniline
SMILESCOSNc1ccc(N2CCN(Cc3cc4ccccc4o3)CC2)cc1
InChIInChI=1S/C20H23N3O2S/c1-24-26-21-17-6-8-18(9-7-17)23-12-10-22(11-13-23)15-19-14-16-4-2-3-5-20(16)25-19/h2-9,14,21H,10-13,15H2,1H3
InChIKeyIGLKBMRCMZSPLQ-UHFFFAOYSA-N
XLogP4.38
TPSA40.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]methyl]phenol
CID 46914618
2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 6737178
4-[[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]methyl]phenol
CID 46914619
1-(1-benzofuran-2-ylmethyl)-4-[(3-propoxyphenyl)methyl]piperazine
CID 46914775
6-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-N,4-N-bis(but-2-enyl)-1,3,5-triazine-2,4-diamine
CID 3071367
1-(1-benzofuran-2-ylmethyl)-4-[3-(3-methoxyphenyl)propyl]piperazine
CID 56678761
1-(3-chlorophenyl)-4-[(5-methoxy-1-benzofuran-2-yl)methyl]piperazine
CID 3067874
N-[[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]methyl]propan-2-amine
CID 63241043
1-(4-methoxyphenyl)-4-[(5-methylfuran-2-yl)methyl]piperazine
CID 3717638
4-[4-(furo[3,2-b]pyridin-2-ylmethyl)piperazin-1-yl]phenol
CID 10425439
(3S)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-amine
CID 139674632
ethyl 1-(1-benzofuran-2-ylmethyl)piperidine-4-carboxylate
CID 3266236

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-N-methoxysulfanylaniline?
The IUPAC name of 4-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-N-methoxysulfanylaniline (CID 142814958) is 4-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-N-methoxysulfanylaniline.
What is the SMILES notation for 4-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-N-methoxysulfanylaniline?
The canonical SMILES for 4-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-N-methoxysulfanylaniline is COSNc1ccc(N2CCN(Cc3cc4ccccc4o3)CC2)cc1.
What is the InChIKey of 4-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-N-methoxysulfanylaniline?
The InChIKey is IGLKBMRCMZSPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-24-26-21-17-6-8-18(9-7-17)23-12-10-22(11-13-23)15-19-14-16-4-2-3-5-20(16)25-19/h2-9,14,21H,10-13,15H2,1H3.
What are the key properties of 4-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-N-methoxysulfanylaniline?
4-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-N-methoxysulfanylaniline has a molecular weight of 369.49 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-N-methoxysulfanylaniline is sourced from PubChem (CID 142814958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).