N-cyclohexyl-2-cyclohexylsulfanyl-6-pyrrol-1-ylpyridine-3-carboxamide

C22H29N3OS — CID 141207981

IUPACN-cyclohexyl-2-cyclohexylsulfanyl-6-pyrrol-1-ylpyridine-3-carboxamide
SMILESO=C(NC1CCCCC1)c1ccc(-n2cccc2)nc1SC1CCCCC1
InChIInChI=1S/C22H29N3OS/c26-21(23-17-9-3-1-4-10-17)19-13-14-20(25-15-7-8-16-25)24-22(19)27-18-11-5-2-6-12-18/h7-8,13-18H,1-6,9-12H2,(H,23,26)
InChIKeyUNKCJIGCIVZSFJ-UHFFFAOYSA-N
MW383.56 g/mol
LogP5.36
Rot. Bonds5

About N-cyclohexyl-2-cyclohexylsulfanyl-6-pyrrol-1-ylpyridine-3-carboxamide

N-cyclohexyl-2-cyclohexylsulfanyl-6-pyrrol-1-ylpyridine-3-carboxamide (PubChem CID 141207981) has the molecular formula C22H29N3OS and a molecular weight of 383.56 g/mol. Its IUPAC name is N-cyclohexyl-2-cyclohexylsulfanyl-6-pyrrol-1-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-2-cyclohexylsulfanyl-6-pyrrol-1-ylpyridine-3-carboxamide
PubChem CID141207981
Molecular FormulaC22H29N3OS
Molecular Weight383.56 g/mol
Exact Mass383.20
IUPAC NameN-cyclohexyl-2-cyclohexylsulfanyl-6-pyrrol-1-ylpyridine-3-carboxamide
SMILESO=C(NC1CCCCC1)c1ccc(-n2cccc2)nc1SC1CCCCC1
InChIInChI=1S/C22H29N3OS/c26-21(23-17-9-3-1-4-10-17)19-13-14-20(25-15-7-8-16-25)24-22(19)27-18-11-5-2-6-12-18/h7-8,13-18H,1-6,9-12H2,(H,23,26)
InChIKeyUNKCJIGCIVZSFJ-UHFFFAOYSA-N
XLogP5.36
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.56
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid
CID 67231185
2-[(3R)-3-[5-(cyclohexylcarbamoyl)-6-cyclohexylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid
CID 87317724
2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-cyclohexylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]oxyacetic acid
CID 58000859
1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 59830774
methyl 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-phenylethylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetate
CID 59830718
2-N-cycloheptyl-6-N-cyclohexylpyridine-2,6-dicarboxamide
CID 109095319
2-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-4-yl]-2-methylpropanoic acid
CID 24947351
2-[(3R)-1-[6-cyclohexylsulfanyl-5-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid
CID 140530992
3-bromo-N-cycloheptyl-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
CID 22587057
N-cyclohexyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 16620977
[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-4-yl] cyclopropanecarboxylate
CID 67246238
2-[(3R)-1-[6-cyclohexylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 87317527

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-cyclohexylsulfanyl-6-pyrrol-1-ylpyridine-3-carboxamide?
The IUPAC name of N-cyclohexyl-2-cyclohexylsulfanyl-6-pyrrol-1-ylpyridine-3-carboxamide (CID 141207981) is N-cyclohexyl-2-cyclohexylsulfanyl-6-pyrrol-1-ylpyridine-3-carboxamide.
What is the SMILES notation for N-cyclohexyl-2-cyclohexylsulfanyl-6-pyrrol-1-ylpyridine-3-carboxamide?
The canonical SMILES for N-cyclohexyl-2-cyclohexylsulfanyl-6-pyrrol-1-ylpyridine-3-carboxamide is O=C(NC1CCCCC1)c1ccc(-n2cccc2)nc1SC1CCCCC1.
What is the InChIKey of N-cyclohexyl-2-cyclohexylsulfanyl-6-pyrrol-1-ylpyridine-3-carboxamide?
The InChIKey is UNKCJIGCIVZSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3OS/c26-21(23-17-9-3-1-4-10-17)19-13-14-20(25-15-7-8-16-25)24-22(19)27-18-11-5-2-6-12-18/h7-8,13-18H,1-6,9-12H2,(H,23,26).
What are the key properties of N-cyclohexyl-2-cyclohexylsulfanyl-6-pyrrol-1-ylpyridine-3-carboxamide?
N-cyclohexyl-2-cyclohexylsulfanyl-6-pyrrol-1-ylpyridine-3-carboxamide has a molecular weight of 383.56 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-cyclohexylsulfanyl-6-pyrrol-1-ylpyridine-3-carboxamide is sourced from PubChem (CID 141207981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).