3-chloro-5-nitro-N-[2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]pyridin-2-amine

C20H15ClN4O3 — CID 162625235

IUPAC3-chloro-5-nitro-N-[2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]pyridin-2-amine
SMILESO=[N+]([O-])c1cnc(Nc2ccccc2C2=N[C@@H](c3ccccc3)CO2)c(Cl)c1
InChIInChI=1S/C20H15ClN4O3/c21-16-10-14(25(26)27)11-22-19(16)23-17-9-5-4-8-15(17)20-24-18(12-28-20)13-6-2-1-3-7-13/h1-11,18H,12H2,(H,22,23)/t18-/m1/s1
InChIKeyPRQYEMYHXXCUGE-GOSISDBHSA-N
MW394.82 g/mol
LogP4.90
Rot. Bonds5

About 3-chloro-5-nitro-N-[2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]pyridin-2-amine

3-chloro-5-nitro-N-[2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]pyridin-2-amine (PubChem CID 162625235) has the molecular formula C20H15ClN4O3 and a molecular weight of 394.82 g/mol. Its IUPAC name is 3-chloro-5-nitro-N-[2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]pyridin-2-amine.

Molecular Properties

Compound Name3-chloro-5-nitro-N-[2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]pyridin-2-amine
PubChem CID162625235
Molecular FormulaC20H15ClN4O3
Molecular Weight394.82 g/mol
Exact Mass394.08
IUPAC Name3-chloro-5-nitro-N-[2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]pyridin-2-amine
SMILESO=[N+]([O-])c1cnc(Nc2ccccc2C2=N[C@@H](c3ccccc3)CO2)c(Cl)c1
InChIInChI=1S/C20H15ClN4O3/c21-16-10-14(25(26)27)11-22-19(16)23-17-9-5-4-8-15(17)20-24-18(12-28-20)13-6-2-1-3-7-13/h1-11,18H,12H2,(H,22,23)/t18-/m1/s1
InChIKeyPRQYEMYHXXCUGE-GOSISDBHSA-N
XLogP4.90
TPSA89.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.82
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-Fluoro-2-[(4s)-4-phenyl-4,5-dihydrooxazol-2-yl]phenylamino]-5-nitropyridine
CID 162625233
2-[2-[(4s)-4-Phenyl-4,5-dihydrooxazol-2-yl]-phenylamino]-5-chloropyridine
CID 162625217
5-Nitro-2-[2-[(4s)-4-t-butyl-4,5-dihydrooxazol-2-yl]-phenylamino]pyridine
CID 162625218
(1S)-2-[(5-chloro-3-nitro-2-pyridinyl)amino]-1-(4-fluorophenyl)ethanol
CID 121534736
2-[(3-Chloro-5-nitro-2-pyridinyl)amino]-1-(2,6-difluorophenyl)ethanol
CID 132478898
2-[(3-Chloro-5-nitro-2-pyridinyl)amino]-2-(2-fluorophenyl)ethanol
CID 133304560
2-[(3-Chloro-5-nitro-2-pyridinyl)amino]-1-(4-fluorophenyl)propan-1-ol
CID 133309494
4-(3-Chloro-5-nitro-2-pyridinyl)-2-(4-fluorophenyl)-6-methylmorpholine
CID 133330434
2-(3-Chloro-4-fluorophenyl)-4-(4-methyl-5-nitro-2-pyridinyl)morpholine
CID 133343715
5-Chloro-2-[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]-3-nitropyridine
CID 133422136
N-[2-(3,4-difluorophenyl)oxolan-3-yl]-4-methyl-5-nitropyridin-2-amine
CID 133435191
N-[2-(3,4-difluorophenyl)oxolan-3-yl]-3-nitropyridin-2-amine
CID 133435192

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-nitro-N-[2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]pyridin-2-amine?
The IUPAC name of 3-chloro-5-nitro-N-[2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]pyridin-2-amine (CID 162625235) is 3-chloro-5-nitro-N-[2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]pyridin-2-amine.
What is the SMILES notation for 3-chloro-5-nitro-N-[2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]pyridin-2-amine?
The canonical SMILES for 3-chloro-5-nitro-N-[2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]pyridin-2-amine is O=[N+]([O-])c1cnc(Nc2ccccc2C2=N[C@@H](c3ccccc3)CO2)c(Cl)c1.
What is the InChIKey of 3-chloro-5-nitro-N-[2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]pyridin-2-amine?
The InChIKey is PRQYEMYHXXCUGE-GOSISDBHSA-N. The full InChI is InChI=1S/C20H15ClN4O3/c21-16-10-14(25(26)27)11-22-19(16)23-17-9-5-4-8-15(17)20-24-18(12-28-20)13-6-2-1-3-7-13/h1-11,18H,12H2,(H,22,23)/t18-/m1/s1.
What are the key properties of 3-chloro-5-nitro-N-[2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]pyridin-2-amine?
3-chloro-5-nitro-N-[2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]pyridin-2-amine has a molecular weight of 394.82 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-nitro-N-[2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]pyridin-2-amine is sourced from PubChem (CID 162625235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).