5-[[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]methyl]thiophene-2-carbonitrile

C18H22N4S — CID 129400752

IUPAC5-[[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]methyl]thiophene-2-carbonitrile
SMILESCN(Cc1cccnc1)C[C@@H]1CCN(Cc2ccc(C#N)s2)C1
InChIInChI=1S/C18H22N4S/c1-21(11-15-3-2-7-20-10-15)12-16-6-8-22(13-16)14-18-5-4-17(9-19)23-18/h2-5,7,10,16H,6,8,11-14H2,1H3/t16-/m0/s1
InChIKeyQBUSKVSGSADJGN-INIZCTEOSA-N
MW326.47 g/mol
LogP2.97
Rot. Bonds6

About 5-[[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]methyl]thiophene-2-carbonitrile

5-[[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]methyl]thiophene-2-carbonitrile (PubChem CID 129400752) has the molecular formula C18H22N4S and a molecular weight of 326.47 g/mol. Its IUPAC name is 5-[[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]methyl]thiophene-2-carbonitrile
PubChem CID129400752
Molecular FormulaC18H22N4S
Molecular Weight326.47 g/mol
Exact Mass326.16
IUPAC Name5-[[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]methyl]thiophene-2-carbonitrile
SMILESCN(Cc1cccnc1)C[C@@H]1CCN(Cc2ccc(C#N)s2)C1
InChIInChI=1S/C18H22N4S/c1-21(11-15-3-2-7-20-10-15)12-16-6-8-22(13-16)14-18-5-4-17(9-19)23-18/h2-5,7,10,16H,6,8,11-14H2,1H3/t16-/m0/s1
InChIKeyQBUSKVSGSADJGN-INIZCTEOSA-N
XLogP2.97
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]methyl]thiophene-2-carbonitrile with MolForge

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Related Compounds

1-[1-[(5-ethylfuran-2-yl)methyl]pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
CID 128999142
1-[(3R)-1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
CID 129400777
1-[(3S)-1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
CID 129400764
1-[(3R)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
CID 129400770
N-methyl-1-[(3S)-1-(pyrazolo[1,5-a]pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-(pyridin-3-ylmethyl)methanamine
CID 129400762
1-[1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
CID 128967433
1-[(3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
CID 129477138
3-[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]pyrazine-2-carbonitrile
CID 129400687
3-[[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]methyl]benzamide
CID 154744472
4-[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile
CID 129400968
N-methyl-1-(1-phenylpyrrolidin-3-yl)-N-(pyridin-3-ylmethyl)methanamine
CID 70713449
2-(furan-3-yl)-1-[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]ethanone
CID 129400998

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]methyl]thiophene-2-carbonitrile (CID 129400752) is 5-[[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]methyl]thiophene-2-carbonitrile is CN(Cc1cccnc1)C[C@@H]1CCN(Cc2ccc(C#N)s2)C1.
What is the InChIKey of 5-[[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]methyl]thiophene-2-carbonitrile?
The InChIKey is QBUSKVSGSADJGN-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22N4S/c1-21(11-15-3-2-7-20-10-15)12-16-6-8-22(13-16)14-18-5-4-17(9-19)23-18/h2-5,7,10,16H,6,8,11-14H2,1H3/t16-/m0/s1.
What are the key properties of 5-[[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]methyl]thiophene-2-carbonitrile?
5-[[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]methyl]thiophene-2-carbonitrile has a molecular weight of 326.47 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 129400752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).