3-[(6-amino-3,5-dicyano-4-cyclohexyl-2-pyridinyl)sulfanylmethyl]benzamide

C21H21N5OS — CID 24808575

IUPAC3-[(6-amino-3,5-dicyano-4-cyclohexyl-2-pyridinyl)sulfanylmethyl]benzamide
SMILESN#Cc1c(N)nc(SCc2cccc(C(N)=O)c2)c(C#N)c1C1CCCCC1
InChIInChI=1S/C21H21N5OS/c22-10-16-18(14-6-2-1-3-7-14)17(11-23)21(26-19(16)24)28-12-13-5-4-8-15(9-13)20(25)27/h4-5,8-9,14H,1-3,6-7,12H2,(H2,24,26)(H2,25,27)
InChIKeyHJXJYAVPBYINLW-UHFFFAOYSA-N
MW391.50 g/mol
LogP3.85
Rot. Bonds5

About 3-[(6-amino-3,5-dicyano-4-cyclohexyl-2-pyridinyl)sulfanylmethyl]benzamide

3-[(6-amino-3,5-dicyano-4-cyclohexyl-2-pyridinyl)sulfanylmethyl]benzamide (PubChem CID 24808575) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is 3-[(6-amino-3,5-dicyano-4-cyclohexyl-2-pyridinyl)sulfanylmethyl]benzamide.

Molecular Properties

Compound Name3-[(6-amino-3,5-dicyano-4-cyclohexyl-2-pyridinyl)sulfanylmethyl]benzamide
PubChem CID24808575
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC Name3-[(6-amino-3,5-dicyano-4-cyclohexyl-2-pyridinyl)sulfanylmethyl]benzamide
SMILESN#Cc1c(N)nc(SCc2cccc(C(N)=O)c2)c(C#N)c1C1CCCCC1
InChIInChI=1S/C21H21N5OS/c22-10-16-18(14-6-2-1-3-7-14)17(11-23)21(26-19(16)24)28-12-13-5-4-8-15(9-13)20(25)27/h4-5,8-9,14H,1-3,6-7,12H2,(H2,24,26)(H2,25,27)
InChIKeyHJXJYAVPBYINLW-UHFFFAOYSA-N
XLogP3.85
TPSA129.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-3,5-dicyano-4-cyclohexyl-2-pyridinyl)sulfanylmethyl]benzamide?
The IUPAC name of 3-[(6-amino-3,5-dicyano-4-cyclohexyl-2-pyridinyl)sulfanylmethyl]benzamide (CID 24808575) is 3-[(6-amino-3,5-dicyano-4-cyclohexyl-2-pyridinyl)sulfanylmethyl]benzamide.
What is the SMILES notation for 3-[(6-amino-3,5-dicyano-4-cyclohexyl-2-pyridinyl)sulfanylmethyl]benzamide?
The canonical SMILES for 3-[(6-amino-3,5-dicyano-4-cyclohexyl-2-pyridinyl)sulfanylmethyl]benzamide is N#Cc1c(N)nc(SCc2cccc(C(N)=O)c2)c(C#N)c1C1CCCCC1.
What is the InChIKey of 3-[(6-amino-3,5-dicyano-4-cyclohexyl-2-pyridinyl)sulfanylmethyl]benzamide?
The InChIKey is HJXJYAVPBYINLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c22-10-16-18(14-6-2-1-3-7-14)17(11-23)21(26-19(16)24)28-12-13-5-4-8-15(9-13)20(25)27/h4-5,8-9,14H,1-3,6-7,12H2,(H2,24,26)(H2,25,27).
What are the key properties of 3-[(6-amino-3,5-dicyano-4-cyclohexyl-2-pyridinyl)sulfanylmethyl]benzamide?
3-[(6-amino-3,5-dicyano-4-cyclohexyl-2-pyridinyl)sulfanylmethyl]benzamide has a molecular weight of 391.50 g/mol, XLogP of 3.85, 5 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-cyclohexyl-2-pyridinyl)sulfanylmethyl]benzamide is sourced from PubChem (CID 24808575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).