N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide;3-(methylsulfanylmethyl)-5-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole

C19H18ClF3N8O3S — CID 15979288

IUPACN-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide;3-(methylsulfanylmethyl)-5-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole
SMILESCSCc1noc(-c2cnccc2C(F)(F)F)n1.O=[N+]([O-])NC1=NCCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C10H8F3N3OS.C9H10ClN5O2/c1-18-5-8-15-9(17-16-8)6-4-14-3-2-7(6)10(11,12)13;10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h2-4H,5H2,1H3;1-2,5H,3-4,6H2,(H,11,13)
InChIKeyNPLHVEPOVMQHNN-UHFFFAOYSA-N
MW530.92 g/mol
LogP3.70
Rot. Bonds6

About N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide;3-(methylsulfanylmethyl)-5-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole

N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide;3-(methylsulfanylmethyl)-5-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole (PubChem CID 15979288) has the molecular formula C19H18ClF3N8O3S and a molecular weight of 530.92 g/mol. Its IUPAC name is N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide;3-(methylsulfanylmethyl)-5-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole.

Molecular Properties

Compound NameN-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide;3-(methylsulfanylmethyl)-5-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole
PubChem CID15979288
Molecular FormulaC19H18ClF3N8O3S
Molecular Weight530.92 g/mol
Exact Mass530.09
IUPAC NameN-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide;3-(methylsulfanylmethyl)-5-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole
SMILESCSCc1noc(-c2cnccc2C(F)(F)F)n1.O=[N+]([O-])NC1=NCCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C10H8F3N3OS.C9H10ClN5O2/c1-18-5-8-15-9(17-16-8)6-4-14-3-2-7(6)10(11,12)13;10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h2-4H,5H2,1H3;1-2,5H,3-4,6H2,(H,11,13)
InChIKeyNPLHVEPOVMQHNN-UHFFFAOYSA-N
XLogP3.70
TPSA135.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.92
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide;3-(methylsulfanylmethyl)-5-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole?
The IUPAC name of N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide;3-(methylsulfanylmethyl)-5-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole (CID 15979288) is N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide;3-(methylsulfanylmethyl)-5-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole.
What is the SMILES notation for N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide;3-(methylsulfanylmethyl)-5-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole?
The canonical SMILES for N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide;3-(methylsulfanylmethyl)-5-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole is CSCc1noc(-c2cnccc2C(F)(F)F)n1.O=[N+]([O-])NC1=NCCN1Cc1ccc(Cl)nc1.
What is the InChIKey of N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide;3-(methylsulfanylmethyl)-5-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole?
The InChIKey is NPLHVEPOVMQHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3OS.C9H10ClN5O2/c1-18-5-8-15-9(17-16-8)6-4-14-3-2-7(6)10(11,12)13;10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h2-4H,5H2,1H3;1-2,5H,3-4,6H2,(H,11,13).
What are the key properties of N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide;3-(methylsulfanylmethyl)-5-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole?
N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide;3-(methylsulfanylmethyl)-5-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole has a molecular weight of 530.92 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide;3-(methylsulfanylmethyl)-5-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole is sourced from PubChem (CID 15979288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).