N-[4-(4-chloroanilino)-4-oxobutyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide

C21H21ClN4O3S — CID 55863102

IUPACN-[4-(4-chloroanilino)-4-oxobutyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide
SMILESCc1cc(CSc2ncccc2C(=O)NCCCC(=O)Nc2ccc(Cl)cc2)no1
InChIInChI=1S/C21H21ClN4O3S/c1-14-12-17(26-29-14)13-30-21-18(4-2-11-24-21)20(28)23-10-3-5-19(27)25-16-8-6-15(22)7-9-16/h2,4,6-9,11-12H,3,5,10,13H2,1H3,(H,23,28)(H,25,27)
InChIKeyJDHNWWYMNDQOPY-UHFFFAOYSA-N
MW444.94 g/mol
LogP4.47
Rot. Bonds9

About N-[4-(4-chloroanilino)-4-oxobutyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide

N-[4-(4-chloroanilino)-4-oxobutyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide (PubChem CID 55863102) has the molecular formula C21H21ClN4O3S and a molecular weight of 444.94 g/mol. Its IUPAC name is N-[4-(4-chloroanilino)-4-oxobutyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-chloroanilino)-4-oxobutyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide
PubChem CID55863102
Molecular FormulaC21H21ClN4O3S
Molecular Weight444.94 g/mol
Exact Mass444.10
IUPAC NameN-[4-(4-chloroanilino)-4-oxobutyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide
SMILESCc1cc(CSc2ncccc2C(=O)NCCCC(=O)Nc2ccc(Cl)cc2)no1
InChIInChI=1S/C21H21ClN4O3S/c1-14-12-17(26-29-14)13-30-21-18(4-2-11-24-21)20(28)23-10-3-5-19(27)25-16-8-6-15(22)7-9-16/h2,4,6-9,11-12H,3,5,10,13H2,1H3,(H,23,28)(H,25,27)
InChIKeyJDHNWWYMNDQOPY-UHFFFAOYSA-N
XLogP4.47
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-[4-(phenylcarbamoylamino)phenyl]pyridine-3-carboxamide
CID 38477184
N-(4-acetylphenyl)-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide
CID 27666255
N-(4-carbamoyl-3-chlorophenyl)-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide
CID 39170362
N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide
CID 36545059
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-(4-propan-2-yloxyphenyl)pyridine-3-carboxamide
CID 47044077
N-[2-[di(propan-2-yl)amino]ethyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide
CID 34819713
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-[4-(propan-2-ylcarbamoyl)phenyl]pyridine-3-carboxamide
CID 55887538
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-[3-(phenylcarbamoylamino)phenyl]pyridine-3-carboxamide
CID 46552851
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-(4-methyl-2-pyridinyl)pyridine-3-carboxamide
CID 35345100
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-(4-morpholin-4-ylphenyl)pyridine-3-carboxamide
CID 9463227
N-[2-(2-ethylanilino)-2-oxoethyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide
CID 9488216
N-(2,5-dimethylphenyl)-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide
CID 17427830

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloroanilino)-4-oxobutyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide?
The IUPAC name of N-[4-(4-chloroanilino)-4-oxobutyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide (CID 55863102) is N-[4-(4-chloroanilino)-4-oxobutyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-(4-chloroanilino)-4-oxobutyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-(4-chloroanilino)-4-oxobutyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide is Cc1cc(CSc2ncccc2C(=O)NCCCC(=O)Nc2ccc(Cl)cc2)no1.
What is the InChIKey of N-[4-(4-chloroanilino)-4-oxobutyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide?
The InChIKey is JDHNWWYMNDQOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S/c1-14-12-17(26-29-14)13-30-21-18(4-2-11-24-21)20(28)23-10-3-5-19(27)25-16-8-6-15(22)7-9-16/h2,4,6-9,11-12H,3,5,10,13H2,1H3,(H,23,28)(H,25,27).
What are the key properties of N-[4-(4-chloroanilino)-4-oxobutyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide?
N-[4-(4-chloroanilino)-4-oxobutyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide has a molecular weight of 444.94 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloroanilino)-4-oxobutyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 55863102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).