5-cyano-2-methyl-6-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide

C24H25N5O2S — CID 658741

IUPAC5-cyano-2-methyl-6-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccncc2)C(C#N)=C(SCC(=O)NC(C)C)N1
InChIInChI=1S/C24H25N5O2S/c1-15(2)27-20(30)14-32-24-19(13-25)22(17-9-11-26-12-10-17)21(16(3)28-24)23(31)29-18-7-5-4-6-8-18/h4-12,15,22,28H,14H2,1-3H3,(H,27,30)(H,29,31)
InChIKeyAMXMHJFVIXPUOU-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.67
Rot. Bonds7

About 5-cyano-2-methyl-6-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide

5-cyano-2-methyl-6-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide (PubChem CID 658741) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is 5-cyano-2-methyl-6-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name5-cyano-2-methyl-6-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide
PubChem CID658741
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC Name5-cyano-2-methyl-6-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccncc2)C(C#N)=C(SCC(=O)NC(C)C)N1
InChIInChI=1S/C24H25N5O2S/c1-15(2)27-20(30)14-32-24-19(13-25)22(17-9-11-26-12-10-17)21(16(3)28-24)23(31)29-18-7-5-4-6-8-18/h4-12,15,22,28H,14H2,1-3H3,(H,27,30)(H,29,31)
InChIKeyAMXMHJFVIXPUOU-UHFFFAOYSA-N
XLogP3.67
TPSA106.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-methyl-6-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide?
The IUPAC name of 5-cyano-2-methyl-6-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide (CID 658741) is 5-cyano-2-methyl-6-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for 5-cyano-2-methyl-6-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide?
The canonical SMILES for 5-cyano-2-methyl-6-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2ccncc2)C(C#N)=C(SCC(=O)NC(C)C)N1.
What is the InChIKey of 5-cyano-2-methyl-6-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide?
The InChIKey is AMXMHJFVIXPUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S/c1-15(2)27-20(30)14-32-24-19(13-25)22(17-9-11-26-12-10-17)21(16(3)28-24)23(31)29-18-7-5-4-6-8-18/h4-12,15,22,28H,14H2,1-3H3,(H,27,30)(H,29,31).
What are the key properties of 5-cyano-2-methyl-6-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide?
5-cyano-2-methyl-6-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 447.56 g/mol, XLogP of 3.67, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-methyl-6-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 658741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).