N-(4-chlorophenyl)-2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide

C22H22ClN5O2S — CID 23150982

IUPACN-(4-chlorophenyl)-2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
SMILESCN(C)CC(=O)Nc1cc(CSc2ncccc2C(=O)Nc2ccc(Cl)cc2)ccn1
InChIInChI=1S/C22H22ClN5O2S/c1-28(2)13-20(29)27-19-12-15(9-11-24-19)14-31-22-18(4-3-10-25-22)21(30)26-17-7-5-16(23)6-8-17/h3-12H,13-14H2,1-2H3,(H,26,30)(H,24,27,29)
InChIKeyOOBXZFXNMYBDAM-UHFFFAOYSA-N
MW455.97 g/mol
LogP4.17
Rot. Bonds8

About N-(4-chlorophenyl)-2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide

N-(4-chlorophenyl)-2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide (PubChem CID 23150982) has the molecular formula C22H22ClN5O2S and a molecular weight of 455.97 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
PubChem CID23150982
Molecular FormulaC22H22ClN5O2S
Molecular Weight455.97 g/mol
Exact Mass455.12
IUPAC NameN-(4-chlorophenyl)-2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
SMILESCN(C)CC(=O)Nc1cc(CSc2ncccc2C(=O)Nc2ccc(Cl)cc2)ccn1
InChIInChI=1S/C22H22ClN5O2S/c1-28(2)13-20(29)27-19-12-15(9-11-24-19)14-31-22-18(4-3-10-25-22)21(30)26-17-7-5-16(23)6-8-17/h3-12H,13-14H2,1-2H3,(H,26,30)(H,24,27,29)
InChIKeyOOBXZFXNMYBDAM-UHFFFAOYSA-N
XLogP4.17
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[(2-aminoacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(4-chlorophenyl)pyridine-3-carboxamide
CID 23151116
N-(4-chlorophenyl)-2-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
CID 23151074
2-[[2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 11466748
N-(4-chlorophenyl)-2-(quinolin-6-ylmethylsulfanyl)pyridine-3-carboxamide
CID 11847040
N-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
CID 75468300
2-[[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(4-hydroxy-3,5-dimethylphenyl)pyridine-3-carboxamide
CID 11235977
2-[[2-[(2-aminoacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide;hydrochloride
CID 68842926
2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-(4-hydroxy-3,5-dimethylphenyl)pyridine-3-carboxamide
CID 11166118
2-[[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 11775583
N-[4-[[3-[(phenylcarbamoylamino)carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]acetamide
CID 59152531
N-(2,3-dihydro-1H-inden-5-yl)-2-[[2-(methylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
CID 11315303
N-(3,5-dimethylphenyl)-2-[[2-(propylcarbamoylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
CID 11305473

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide (CID 23150982) is N-(4-chlorophenyl)-2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide is CN(C)CC(=O)Nc1cc(CSc2ncccc2C(=O)Nc2ccc(Cl)cc2)ccn1.
What is the InChIKey of N-(4-chlorophenyl)-2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide?
The InChIKey is OOBXZFXNMYBDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2S/c1-28(2)13-20(29)27-19-12-15(9-11-24-19)14-31-22-18(4-3-10-25-22)21(30)26-17-7-5-16(23)6-8-17/h3-12H,13-14H2,1-2H3,(H,26,30)(H,24,27,29).
What are the key properties of N-(4-chlorophenyl)-2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide?
N-(4-chlorophenyl)-2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide has a molecular weight of 455.97 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 23150982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).