2-methylsulfanyl-N-[4-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]benzamide

C21H25N3O2S — CID 169417525

IUPAC2-methylsulfanyl-N-[4-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]benzamide
SMILESCSc1ccccc1C(=O)NC1CCC(C(=O)NCc2cccnc2)CC1
InChIInChI=1S/C21H25N3O2S/c1-27-19-7-3-2-6-18(19)21(26)24-17-10-8-16(9-11-17)20(25)23-14-15-5-4-12-22-13-15/h2-7,12-13,16-17H,8-11,14H2,1H3,(H,23,25)(H,24,26)
InChIKeyBHHXPZNEGOZENW-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.41
Rot. Bonds6

About 2-methylsulfanyl-N-[4-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]benzamide

2-methylsulfanyl-N-[4-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]benzamide (PubChem CID 169417525) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[4-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]benzamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-[4-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]benzamide
PubChem CID169417525
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name2-methylsulfanyl-N-[4-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]benzamide
SMILESCSc1ccccc1C(=O)NC1CCC(C(=O)NCc2cccnc2)CC1
InChIInChI=1S/C21H25N3O2S/c1-27-19-7-3-2-6-18(19)21(26)24-17-10-8-16(9-11-17)20(25)23-14-15-5-4-12-22-13-15/h2-7,12-13,16-17H,8-11,14H2,1H3,(H,23,25)(H,24,26)
InChIKeyBHHXPZNEGOZENW-UHFFFAOYSA-N
XLogP3.41
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-benzyl-4-N-(pyridin-3-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109147891
N-(pyridin-3-ylmethyl)cyclopentanecarboxamide
CID 595870
N-(pyridin-3-ylmethyl)cyclobutanecarboxamide
CID 25236359
4-N-phenyl-1-N-(pyridin-3-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109148792
2-[4-(cyclopropanecarbonylamino)piperidin-1-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 24719003
2-methylsulfanyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 10429064
4-N,4-N-dipropyl-1-N-(pyridin-3-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109148789
3-amino-N-(pyridin-3-ylmethyl)cyclopentane-1-carboxamide
CID 66030290
4-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide
CID 2815214
1-benzyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 3404052
N-[2-(pyridin-3-ylmethylcarbamoylamino)ethyl]cyclopentanecarboxamide
CID 60612463
2-methylsulfanyl-N-(4-pyrimidin-2-yloxycyclohexyl)benzamide
CID 90633334

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[4-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]benzamide?
The IUPAC name of 2-methylsulfanyl-N-[4-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]benzamide (CID 169417525) is 2-methylsulfanyl-N-[4-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]benzamide.
What is the SMILES notation for 2-methylsulfanyl-N-[4-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]benzamide?
The canonical SMILES for 2-methylsulfanyl-N-[4-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]benzamide is CSc1ccccc1C(=O)NC1CCC(C(=O)NCc2cccnc2)CC1.
What is the InChIKey of 2-methylsulfanyl-N-[4-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]benzamide?
The InChIKey is BHHXPZNEGOZENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-27-19-7-3-2-6-18(19)21(26)24-17-10-8-16(9-11-17)20(25)23-14-15-5-4-12-22-13-15/h2-7,12-13,16-17H,8-11,14H2,1H3,(H,23,25)(H,24,26).
What are the key properties of 2-methylsulfanyl-N-[4-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]benzamide?
2-methylsulfanyl-N-[4-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]benzamide has a molecular weight of 383.52 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-[4-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]benzamide is sourced from PubChem (CID 169417525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).