4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[(piperidin-4-ylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile

C26H27N3O3S — CID 137403761

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[(piperidin-4-ylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)OCCO3)csc1OCc1ccc(CNC2CCNCC2)cc1
InChIInChI=1S/C26H27N3O3S/c27-14-22-23(20-5-6-24-25(13-20)31-12-11-30-24)17-33-26(22)32-16-19-3-1-18(2-4-19)15-29-21-7-9-28-10-8-21/h1-6,13,17,21,28-29H,7-12,15-16H2
InChIKeyPETMWNPSPVBCCG-UHFFFAOYSA-N
MW461.59 g/mol
LogP4.48
Rot. Bonds7

About 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[(piperidin-4-ylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[(piperidin-4-ylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile (PubChem CID 137403761) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[(piperidin-4-ylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[(piperidin-4-ylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile
PubChem CID137403761
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[(piperidin-4-ylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)OCCO3)csc1OCc1ccc(CNC2CCNCC2)cc1
InChIInChI=1S/C26H27N3O3S/c27-14-22-23(20-5-6-24-25(13-20)31-12-11-30-24)17-33-26(22)32-16-19-3-1-18(2-4-19)15-29-21-7-9-28-10-8-21/h1-6,13,17,21,28-29H,7-12,15-16H2
InChIKeyPETMWNPSPVBCCG-UHFFFAOYSA-N
XLogP4.48
TPSA75.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[(piperidin-4-ylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile with MolForge

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Related Compounds

2-[[4-[(cyclopropylamino)methyl]phenyl]methoxy]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-3-carbonitrile
CID 137403651
4-(1,3-benzodioxol-5-yl)-2-[[4-[(3-methylsulfanylpropylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile
CID 137404248
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenacyloxythiophene-3-carbonitrile
CID 137380537
2-[[4-(aminomethyl)phenyl]methoxy]-4-(4-fluorophenyl)thiophene-3-carbonitrile
CID 168510314
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)cyclohexanamine;ethane
CID 142837750
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylcyclohexan-1-amine
CID 28615139
N-[(4-fluorophenyl)methyl]piperidin-4-amine
CID 22386980
4-[[[(3S)-pyrrolidin-3-yl]amino]methyl]benzonitrile
CID 86331368
N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]cyclopropanamine;hydrochloride
CID 17057427
2-[4-(cyclobutylamino)piperidin-1-yl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile;methanol
CID 145408550
3-[(azepan-4-ylamino)methyl]benzonitrile
CID 103981588
N-[[4-[(4-butylphenyl)methoxy]phenyl]methyl]piperidin-4-amine
CID 135174811

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[(piperidin-4-ylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[(piperidin-4-ylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile (CID 137403761) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[(piperidin-4-ylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[(piperidin-4-ylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[(piperidin-4-ylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile is N#Cc1c(-c2ccc3c(c2)OCCO3)csc1OCc1ccc(CNC2CCNCC2)cc1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[(piperidin-4-ylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile?
The InChIKey is PETMWNPSPVBCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c27-14-22-23(20-5-6-24-25(13-20)31-12-11-30-24)17-33-26(22)32-16-19-3-1-18(2-4-19)15-29-21-7-9-28-10-8-21/h1-6,13,17,21,28-29H,7-12,15-16H2.
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[(piperidin-4-ylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[(piperidin-4-ylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile has a molecular weight of 461.59 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[(piperidin-4-ylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile is sourced from PubChem (CID 137403761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).