[6-[4-(2,3-dihydro-1-benzofuran-6-ylmethyl)piperazin-1-yl]-3-pyridinyl]-methyl-methylimino-λ4-sulfane

C20H26N4OS — CID 142413978

IUPAC[6-[4-(2,3-dihydro-1-benzofuran-6-ylmethyl)piperazin-1-yl]-3-pyridinyl]-methyl-methylimino-λ4-sulfane
SMILESC/N=S(\C)c1ccc(N2CCN(Cc3ccc4c(c3)OCC4)CC2)nc1
InChIInChI=1S/C20H26N4OS/c1-21-26(2)18-5-6-20(22-14-18)24-10-8-23(9-11-24)15-16-3-4-17-7-12-25-19(17)13-16/h3-6,13-14H,7-12,15H2,1-2H3
InChIKeyZBRZSTHSMLGFTK-UHFFFAOYSA-N
MW370.52 g/mol
LogP2.76
Rot. Bonds4

About [6-[4-(2,3-dihydro-1-benzofuran-6-ylmethyl)piperazin-1-yl]-3-pyridinyl]-methyl-methylimino-λ4-sulfane

[6-[4-(2,3-dihydro-1-benzofuran-6-ylmethyl)piperazin-1-yl]-3-pyridinyl]-methyl-methylimino-λ4-sulfane (PubChem CID 142413978) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is [6-[4-(2,3-dihydro-1-benzofuran-6-ylmethyl)piperazin-1-yl]-3-pyridinyl]-methyl-methylimino-λ4-sulfane.

Molecular Properties

Compound Name[6-[4-(2,3-dihydro-1-benzofuran-6-ylmethyl)piperazin-1-yl]-3-pyridinyl]-methyl-methylimino-λ4-sulfane
PubChem CID142413978
Molecular FormulaC20H26N4OS
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC Name[6-[4-(2,3-dihydro-1-benzofuran-6-ylmethyl)piperazin-1-yl]-3-pyridinyl]-methyl-methylimino-λ4-sulfane
SMILESC/N=S(\C)c1ccc(N2CCN(Cc3ccc4c(c3)OCC4)CC2)nc1
InChIInChI=1S/C20H26N4OS/c1-21-26(2)18-5-6-20(22-14-18)24-10-8-23(9-11-24)15-16-3-4-17-7-12-25-19(17)13-16/h3-6,13-14H,7-12,15H2,1-2H3
InChIKeyZBRZSTHSMLGFTK-UHFFFAOYSA-N
XLogP2.76
TPSA40.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [6-[4-(2,3-dihydro-1-benzofuran-6-ylmethyl)piperazin-1-yl]-3-pyridinyl]-methyl-methylimino-λ4-sulfane with MolForge

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Related Compounds

CID 167102161
CID 167102161
1-(2,3-dihydro-1-benzofuran-6-ylmethyl)-4-(5-methylsulfonyl-3-pyridinyl)piperazine
CID 166989734
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridin-3-amine
CID 9161682
6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-N-ethylpyridine-3-carboxamide
CID 56712088
1-[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]propan-2-ol
CID 170048089
2-[4-(2,3-dihydro-1-benzofuran-6-ylmethyl)piperazin-1-yl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine
CID 130377122
3-[4-[4-(2,3-dihydro-1-benzofuran-6-ylmethyl)piperazin-1-yl]pyrazol-1-yl]-1,1,1-trifluoropropan-2-ol
CID 130376972
1-(3,4-dihydro-2H-chromen-7-ylmethyl)azocane
CID 142954380
1-ethyl-4-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]piperazine
CID 155403164
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 35869346
[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-λ4-sulfane
CID 142413984
6-ethyl-2,3-dihydro-1-benzofuran
CID 59981216

Frequently Asked Questions

What is the IUPAC name of [6-[4-(2,3-dihydro-1-benzofuran-6-ylmethyl)piperazin-1-yl]-3-pyridinyl]-methyl-methylimino-λ4-sulfane?
The IUPAC name of [6-[4-(2,3-dihydro-1-benzofuran-6-ylmethyl)piperazin-1-yl]-3-pyridinyl]-methyl-methylimino-λ4-sulfane (CID 142413978) is [6-[4-(2,3-dihydro-1-benzofuran-6-ylmethyl)piperazin-1-yl]-3-pyridinyl]-methyl-methylimino-λ4-sulfane.
What is the SMILES notation for [6-[4-(2,3-dihydro-1-benzofuran-6-ylmethyl)piperazin-1-yl]-3-pyridinyl]-methyl-methylimino-λ4-sulfane?
The canonical SMILES for [6-[4-(2,3-dihydro-1-benzofuran-6-ylmethyl)piperazin-1-yl]-3-pyridinyl]-methyl-methylimino-λ4-sulfane is C/N=S(\C)c1ccc(N2CCN(Cc3ccc4c(c3)OCC4)CC2)nc1.
What is the InChIKey of [6-[4-(2,3-dihydro-1-benzofuran-6-ylmethyl)piperazin-1-yl]-3-pyridinyl]-methyl-methylimino-λ4-sulfane?
The InChIKey is ZBRZSTHSMLGFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4OS/c1-21-26(2)18-5-6-20(22-14-18)24-10-8-23(9-11-24)15-16-3-4-17-7-12-25-19(17)13-16/h3-6,13-14H,7-12,15H2,1-2H3.
What are the key properties of [6-[4-(2,3-dihydro-1-benzofuran-6-ylmethyl)piperazin-1-yl]-3-pyridinyl]-methyl-methylimino-λ4-sulfane?
[6-[4-(2,3-dihydro-1-benzofuran-6-ylmethyl)piperazin-1-yl]-3-pyridinyl]-methyl-methylimino-λ4-sulfane has a molecular weight of 370.52 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(2,3-dihydro-1-benzofuran-6-ylmethyl)piperazin-1-yl]-3-pyridinyl]-methyl-methylimino-λ4-sulfane is sourced from PubChem (CID 142413978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).