3-[4-(3,5-dimethoxyanilino)piperidin-1-yl]thiophene-2-carbonitrile

C18H21N3O2S — CID 167963148

IUPAC3-[4-(3,5-dimethoxyanilino)piperidin-1-yl]thiophene-2-carbonitrile
SMILESCOc1cc(NC2CCN(c3ccsc3C#N)CC2)cc(OC)c1
InChIInChI=1S/C18H21N3O2S/c1-22-15-9-14(10-16(11-15)23-2)20-13-3-6-21(7-4-13)17-5-8-24-18(17)12-19/h5,8-11,13,20H,3-4,6-7H2,1-2H3
InChIKeyIJRVJERUOVBJKD-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.72
Rot. Bonds5

About 3-[4-(3,5-dimethoxyanilino)piperidin-1-yl]thiophene-2-carbonitrile

3-[4-(3,5-dimethoxyanilino)piperidin-1-yl]thiophene-2-carbonitrile (PubChem CID 167963148) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 3-[4-(3,5-dimethoxyanilino)piperidin-1-yl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name3-[4-(3,5-dimethoxyanilino)piperidin-1-yl]thiophene-2-carbonitrile
PubChem CID167963148
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name3-[4-(3,5-dimethoxyanilino)piperidin-1-yl]thiophene-2-carbonitrile
SMILESCOc1cc(NC2CCN(c3ccsc3C#N)CC2)cc(OC)c1
InChIInChI=1S/C18H21N3O2S/c1-22-15-9-14(10-16(11-15)23-2)20-13-3-6-21(7-4-13)17-5-8-24-18(17)12-19/h5,8-11,13,20H,3-4,6-7H2,1-2H3
InChIKeyIJRVJERUOVBJKD-UHFFFAOYSA-N
XLogP3.72
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-4-[4-(3,5-dimethoxyanilino)piperidin-1-yl]benzonitrile
CID 133337445
N-(3,5-dimethoxyphenyl)-1-(4-methyl-2-pyridinyl)piperidin-4-amine
CID 122144100
N-(3,5-dimethoxyphenyl)-1-(2-fluoro-4-nitrophenyl)piperidin-4-amine
CID 133337514
N-(3,5-dimethoxyphenyl)-1-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
CID 133337409
1-(7-bromo-1,5-naphthyridin-4-yl)-N-(3,5-dimethoxyphenyl)piperidin-4-amine
CID 133483896
3-[4-(3,5-dimethoxyanilino)piperidin-1-yl]cyclopentane-1-carbonitrile
CID 136544867
N-(3,5-dimethoxyphenyl)-1-(2-methylpropyl)piperidin-4-amine
CID 103739089
N-(3,5-dimethoxyphenyl)pyrrolidin-3-amine;ethane
CID 176696090
N-(3-fluoro-5-methoxyphenyl)-1-methylpiperidin-4-amine
CID 113347233
N-(3,5-dimethoxyphenyl)-1-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]piperidin-4-amine
CID 133485658
4-methoxy-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzonitrile
CID 81297131
trans-(1R,2R)-2-[4-(3,5-dimethoxyanilino)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 146134663

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-dimethoxyanilino)piperidin-1-yl]thiophene-2-carbonitrile?
The IUPAC name of 3-[4-(3,5-dimethoxyanilino)piperidin-1-yl]thiophene-2-carbonitrile (CID 167963148) is 3-[4-(3,5-dimethoxyanilino)piperidin-1-yl]thiophene-2-carbonitrile.
What is the SMILES notation for 3-[4-(3,5-dimethoxyanilino)piperidin-1-yl]thiophene-2-carbonitrile?
The canonical SMILES for 3-[4-(3,5-dimethoxyanilino)piperidin-1-yl]thiophene-2-carbonitrile is COc1cc(NC2CCN(c3ccsc3C#N)CC2)cc(OC)c1.
What is the InChIKey of 3-[4-(3,5-dimethoxyanilino)piperidin-1-yl]thiophene-2-carbonitrile?
The InChIKey is IJRVJERUOVBJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-22-15-9-14(10-16(11-15)23-2)20-13-3-6-21(7-4-13)17-5-8-24-18(17)12-19/h5,8-11,13,20H,3-4,6-7H2,1-2H3.
What are the key properties of 3-[4-(3,5-dimethoxyanilino)piperidin-1-yl]thiophene-2-carbonitrile?
3-[4-(3,5-dimethoxyanilino)piperidin-1-yl]thiophene-2-carbonitrile has a molecular weight of 343.45 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-dimethoxyanilino)piperidin-1-yl]thiophene-2-carbonitrile is sourced from PubChem (CID 167963148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).