5-[5-[(4S)-5-(2,3-dihydro-1-benzofuran-5-yl)-2-imino-1,4-dimethylpiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile

C25H24N4OS — CID 147076613

IUPAC5-[5-[(4S)-5-(2,3-dihydro-1-benzofuran-5-yl)-2-imino-1,4-dimethylpiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile
SMILES[H]/N=C1/C[C@](C)(c2cc(-c3cncc(C#N)c3)cs2)C(c2ccc3c(c2)CCO3)CN1C
InChIInChI=1S/C25H24N4OS/c1-25(23-9-20(15-31-23)19-7-16(11-26)12-28-13-19)10-24(27)29(2)14-21(25)17-3-4-22-18(8-17)5-6-30-22/h3-4,7-9,12-13,15,21,27H,5-6,10,14H2,1-2H3/b27-24-/t21?,25-/m0/s1
InChIKeyBGBZHBBKXLTTRI-URKRWUDCSA-N
MW428.56 g/mol
LogP4.97
Rot. Bonds3

About 5-[5-[(4S)-5-(2,3-dihydro-1-benzofuran-5-yl)-2-imino-1,4-dimethylpiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile

5-[5-[(4S)-5-(2,3-dihydro-1-benzofuran-5-yl)-2-imino-1,4-dimethylpiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile (PubChem CID 147076613) has the molecular formula C25H24N4OS and a molecular weight of 428.56 g/mol. Its IUPAC name is 5-[5-[(4S)-5-(2,3-dihydro-1-benzofuran-5-yl)-2-imino-1,4-dimethylpiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[5-[(4S)-5-(2,3-dihydro-1-benzofuran-5-yl)-2-imino-1,4-dimethylpiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile
PubChem CID147076613
Molecular FormulaC25H24N4OS
Molecular Weight428.56 g/mol
Exact Mass428.17
IUPAC Name5-[5-[(4S)-5-(2,3-dihydro-1-benzofuran-5-yl)-2-imino-1,4-dimethylpiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile
SMILES[H]/N=C1/C[C@](C)(c2cc(-c3cncc(C#N)c3)cs2)C(c2ccc3c(c2)CCO3)CN1C
InChIInChI=1S/C25H24N4OS/c1-25(23-9-20(15-31-23)19-7-16(11-26)12-28-13-19)10-24(27)29(2)14-21(25)17-3-4-22-18(8-17)5-6-30-22/h3-4,7-9,12-13,15,21,27H,5-6,10,14H2,1-2H3/b27-24-/t21?,25-/m0/s1
InChIKeyBGBZHBBKXLTTRI-URKRWUDCSA-N
XLogP4.97
TPSA73.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4S)-3-(2,3-dihydro-1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-(4-pyrimidin-5-ylthiophen-2-yl)piperidin-2-one
CID 90973385
5-[5-[(3S,4S)-3-(1-benzofuran-6-yl)-6-imino-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile
CID 158927331
5-[5-[(3S,4S)-6-imino-3-(4-methoxyphenyl)-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile
CID 159211093
(5R,6S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(3R,4R)-3-bromo-6-imino-1,4-dimethyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one;(3R,4S)-6-imino-1,4-dimethyl-3-(4-propan-2-ylphenyl)-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]piperidin-2-one;(4S)-6-imino-3-(4-methoxyphenyl)-1-methyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one
CID 162093082
5-[5-[(4S)-2-amino-5-(4-cyclobutylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile
CID 59387655
5-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;hydrochloride
CID 118599913
5-[5-[(4S)-2-imino-1,4-dimethyl-6-oxopiperidin-4-yl]thiophen-3-yl]benzene-1,3-dicarbonitrile
CID 153047231
3-[5-[(3S,4S)-6-imino-1,4-dimethyl-2-oxo-3-(3,4,5-trimethoxyphenyl)piperidin-4-yl]thiophen-3-yl]benzonitrile
CID 159025925
3-[5-[(5R)-2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 145460509
5-[5-[(4S,5R)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile
CID 70129656
5-[5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]pyridine-3-carbonitrile
CID 102294012
5-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)pyridine-3-carbonitrile
CID 121385664

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4S)-5-(2,3-dihydro-1-benzofuran-5-yl)-2-imino-1,4-dimethylpiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[5-[(4S)-5-(2,3-dihydro-1-benzofuran-5-yl)-2-imino-1,4-dimethylpiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile (CID 147076613) is 5-[5-[(4S)-5-(2,3-dihydro-1-benzofuran-5-yl)-2-imino-1,4-dimethylpiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[5-[(4S)-5-(2,3-dihydro-1-benzofuran-5-yl)-2-imino-1,4-dimethylpiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[5-[(4S)-5-(2,3-dihydro-1-benzofuran-5-yl)-2-imino-1,4-dimethylpiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile is [H]/N=C1/C[C@](C)(c2cc(-c3cncc(C#N)c3)cs2)C(c2ccc3c(c2)CCO3)CN1C.
What is the InChIKey of 5-[5-[(4S)-5-(2,3-dihydro-1-benzofuran-5-yl)-2-imino-1,4-dimethylpiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile?
The InChIKey is BGBZHBBKXLTTRI-URKRWUDCSA-N. The full InChI is InChI=1S/C25H24N4OS/c1-25(23-9-20(15-31-23)19-7-16(11-26)12-28-13-19)10-24(27)29(2)14-21(25)17-3-4-22-18(8-17)5-6-30-22/h3-4,7-9,12-13,15,21,27H,5-6,10,14H2,1-2H3/b27-24-/t21?,25-/m0/s1.
What are the key properties of 5-[5-[(4S)-5-(2,3-dihydro-1-benzofuran-5-yl)-2-imino-1,4-dimethylpiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile?
5-[5-[(4S)-5-(2,3-dihydro-1-benzofuran-5-yl)-2-imino-1,4-dimethylpiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile has a molecular weight of 428.56 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4S)-5-(2,3-dihydro-1-benzofuran-5-yl)-2-imino-1,4-dimethylpiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 147076613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).