2-amino-6-[(1S)-2-oxocyclohexyl]sulfanyl-4-(4-propan-2-ylphenyl)pyridine-3,5-dicarbonitrile

C22H22N4OS — CID 1282864

IUPAC2-amino-6-[(1S)-2-oxocyclohexyl]sulfanyl-4-(4-propan-2-ylphenyl)pyridine-3,5-dicarbonitrile
SMILESCC(C)c1ccc(-c2c(C#N)c(N)nc(S[C@H]3CCCCC3=O)c2C#N)cc1
InChIInChI=1S/C22H22N4OS/c1-13(2)14-7-9-15(10-8-14)20-16(11-23)21(25)26-22(17(20)12-24)28-19-6-4-3-5-18(19)27/h7-10,13,19H,3-6H2,1-2H3,(H2,25,26)/t19-/m0/s1
InChIKeyGBHRGASLVFVWCF-IBGZPJMESA-N
MW390.51 g/mol
LogP4.80
Rot. Bonds4

About 2-amino-6-[(1S)-2-oxocyclohexyl]sulfanyl-4-(4-propan-2-ylphenyl)pyridine-3,5-dicarbonitrile

2-amino-6-[(1S)-2-oxocyclohexyl]sulfanyl-4-(4-propan-2-ylphenyl)pyridine-3,5-dicarbonitrile (PubChem CID 1282864) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is 2-amino-6-[(1S)-2-oxocyclohexyl]sulfanyl-4-(4-propan-2-ylphenyl)pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-[(1S)-2-oxocyclohexyl]sulfanyl-4-(4-propan-2-ylphenyl)pyridine-3,5-dicarbonitrile
PubChem CID1282864
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC Name2-amino-6-[(1S)-2-oxocyclohexyl]sulfanyl-4-(4-propan-2-ylphenyl)pyridine-3,5-dicarbonitrile
SMILESCC(C)c1ccc(-c2c(C#N)c(N)nc(S[C@H]3CCCCC3=O)c2C#N)cc1
InChIInChI=1S/C22H22N4OS/c1-13(2)14-7-9-15(10-8-14)20-16(11-23)21(25)26-22(17(20)12-24)28-19-6-4-3-5-18(19)27/h7-10,13,19H,3-6H2,1-2H3,(H2,25,26)/t19-/m0/s1
InChIKeyGBHRGASLVFVWCF-IBGZPJMESA-N
XLogP4.80
TPSA103.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(1S)-2-oxocyclohexyl]sulfanyl-4-(4-propan-2-ylphenyl)pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-[(1S)-2-oxocyclohexyl]sulfanyl-4-(4-propan-2-ylphenyl)pyridine-3,5-dicarbonitrile (CID 1282864) is 2-amino-6-[(1S)-2-oxocyclohexyl]sulfanyl-4-(4-propan-2-ylphenyl)pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-[(1S)-2-oxocyclohexyl]sulfanyl-4-(4-propan-2-ylphenyl)pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-[(1S)-2-oxocyclohexyl]sulfanyl-4-(4-propan-2-ylphenyl)pyridine-3,5-dicarbonitrile is CC(C)c1ccc(-c2c(C#N)c(N)nc(S[C@H]3CCCCC3=O)c2C#N)cc1.
What is the InChIKey of 2-amino-6-[(1S)-2-oxocyclohexyl]sulfanyl-4-(4-propan-2-ylphenyl)pyridine-3,5-dicarbonitrile?
The InChIKey is GBHRGASLVFVWCF-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22N4OS/c1-13(2)14-7-9-15(10-8-14)20-16(11-23)21(25)26-22(17(20)12-24)28-19-6-4-3-5-18(19)27/h7-10,13,19H,3-6H2,1-2H3,(H2,25,26)/t19-/m0/s1.
What are the key properties of 2-amino-6-[(1S)-2-oxocyclohexyl]sulfanyl-4-(4-propan-2-ylphenyl)pyridine-3,5-dicarbonitrile?
2-amino-6-[(1S)-2-oxocyclohexyl]sulfanyl-4-(4-propan-2-ylphenyl)pyridine-3,5-dicarbonitrile has a molecular weight of 390.51 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(1S)-2-oxocyclohexyl]sulfanyl-4-(4-propan-2-ylphenyl)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 1282864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).