3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide

C26H24ClN5OS — CID 23804224

IUPAC3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide
SMILESCc1c(Cl)cccc1NC(=O)CCSc1nc(N)c(C#N)c(-c2ccc(C(C)C)cc2)c1C#N
InChIInChI=1S/C26H24ClN5OS/c1-15(2)17-7-9-18(10-8-17)24-19(13-28)25(30)32-26(20(24)14-29)34-12-11-23(33)31-22-6-4-5-21(27)16(22)3/h4-10,15H,11-12H2,1-3H3,(H2,30,32)(H,31,33)
InChIKeyZUDJIOAYRCPOMV-UHFFFAOYSA-N
MW490.03 g/mol
LogP6.28
Rot. Bonds7

About 3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide

3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide (PubChem CID 23804224) has the molecular formula C26H24ClN5OS and a molecular weight of 490.03 g/mol. Its IUPAC name is 3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide.

Molecular Properties

Compound Name3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide
PubChem CID23804224
Molecular FormulaC26H24ClN5OS
Molecular Weight490.03 g/mol
Exact Mass489.14
IUPAC Name3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide
SMILESCc1c(Cl)cccc1NC(=O)CCSc1nc(N)c(C#N)c(-c2ccc(C(C)C)cc2)c1C#N
InChIInChI=1S/C26H24ClN5OS/c1-15(2)17-7-9-18(10-8-17)24-19(13-28)25(30)32-26(20(24)14-29)34-12-11-23(33)31-22-6-4-5-21(27)16(22)3/h4-10,15H,11-12H2,1-3H3,(H2,30,32)(H,31,33)
InChIKeyZUDJIOAYRCPOMV-UHFFFAOYSA-N
XLogP6.28
TPSA115.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.03
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 23833072
3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide
CID 23917237
3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-chlorophenyl)propanamide
CID 23945166
3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)propanamide
CID 23945196
3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(3,4-dichlorophenyl)propanamide
CID 23861441
3-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 23973254
3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 23889273
3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)propanamide
CID 23833063
4-[2-amino-6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate
CID 53296147
ethyl 4-[3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate
CID 23775192
3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]propanamide
CID 23889419
3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 23804269

Frequently Asked Questions

What is the IUPAC name of 3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide?
The IUPAC name of 3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide (CID 23804224) is 3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide.
What is the SMILES notation for 3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide?
The canonical SMILES for 3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide is Cc1c(Cl)cccc1NC(=O)CCSc1nc(N)c(C#N)c(-c2ccc(C(C)C)cc2)c1C#N.
What is the InChIKey of 3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide?
The InChIKey is ZUDJIOAYRCPOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5OS/c1-15(2)17-7-9-18(10-8-17)24-19(13-28)25(30)32-26(20(24)14-29)34-12-11-23(33)31-22-6-4-5-21(27)16(22)3/h4-10,15H,11-12H2,1-3H3,(H2,30,32)(H,31,33).
What are the key properties of 3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide?
3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide has a molecular weight of 490.03 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide is sourced from PubChem (CID 23804224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).