N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-1,3-oxazol-2-amine

C21H27Cl2FN4O — CID 156704348

IUPACN-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-1,3-oxazol-2-amine
SMILESFC1(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CCC(Nc2ncco2)CC1
InChIInChI=1S/C21H27Cl2FN4O/c22-17-2-1-3-18(19(17)23)28-13-11-27(12-14-28)10-8-21(24)6-4-16(5-7-21)26-20-25-9-15-29-20/h1-3,9,15-16H,4-8,10-14H2,(H,25,26)
InChIKeyZTKMDSQLYHVDBK-UHFFFAOYSA-N
MW441.38 g/mol
LogP5.26
Rot. Bonds6

About N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-1,3-oxazol-2-amine

N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-1,3-oxazol-2-amine (PubChem CID 156704348) has the molecular formula C21H27Cl2FN4O and a molecular weight of 441.38 g/mol. Its IUPAC name is N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-1,3-oxazol-2-amine.

Molecular Properties

Compound NameN-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-1,3-oxazol-2-amine
PubChem CID156704348
Molecular FormulaC21H27Cl2FN4O
Molecular Weight441.38 g/mol
Exact Mass440.15
IUPAC NameN-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-1,3-oxazol-2-amine
SMILESFC1(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CCC(Nc2ncco2)CC1
InChIInChI=1S/C21H27Cl2FN4O/c22-17-2-1-3-18(19(17)23)28-13-11-27(12-14-28)10-8-21(24)6-4-16(5-7-21)26-20-25-9-15-29-20/h1-3,9,15-16H,4-8,10-14H2,(H,25,26)
InChIKeyZTKMDSQLYHVDBK-UHFFFAOYSA-N
XLogP5.26
TPSA44.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.38
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-1,3-oxazol-2-amine?
The IUPAC name of N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-1,3-oxazol-2-amine (CID 156704348) is N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-1,3-oxazol-2-amine.
What is the SMILES notation for N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-1,3-oxazol-2-amine?
The canonical SMILES for N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-1,3-oxazol-2-amine is FC1(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CCC(Nc2ncco2)CC1.
What is the InChIKey of N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-1,3-oxazol-2-amine?
The InChIKey is ZTKMDSQLYHVDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2FN4O/c22-17-2-1-3-18(19(17)23)28-13-11-27(12-14-28)10-8-21(24)6-4-16(5-7-21)26-20-25-9-15-29-20/h1-3,9,15-16H,4-8,10-14H2,(H,25,26).
What are the key properties of N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-1,3-oxazol-2-amine?
N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-1,3-oxazol-2-amine has a molecular weight of 441.38 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-1,3-oxazol-2-amine is sourced from PubChem (CID 156704348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).