5-[3-[[(1S)-1-(4-aminocyclohexyl)ethyl]amino]-5-fluoro-4-methylphenyl]-3H-1,3,4-oxadiazol-2-one

C17H23FN4O2 — CID 156761135

IUPAC5-[3-[[(1S)-1-(4-aminocyclohexyl)ethyl]amino]-5-fluoro-4-methylphenyl]-3H-1,3,4-oxadiazol-2-one
SMILESCc1c(F)cc(-c2n[nH]c(=O)o2)cc1N[C@@H](C)C1CCC(N)CC1
InChIInChI=1S/C17H23FN4O2/c1-9-14(18)7-12(16-21-22-17(23)24-16)8-15(9)20-10(2)11-3-5-13(19)6-4-11/h7-8,10-11,13,20H,3-6,19H2,1-2H3,(H,22,23)/t10-,11?,13?/m0/s1
InChIKeyQRKONMLRZVVEBW-ZBOXLXRLSA-N
MW334.40 g/mol
LogP2.80
Rot. Bonds4

About 5-[3-[[(1S)-1-(4-aminocyclohexyl)ethyl]amino]-5-fluoro-4-methylphenyl]-3H-1,3,4-oxadiazol-2-one

5-[3-[[(1S)-1-(4-aminocyclohexyl)ethyl]amino]-5-fluoro-4-methylphenyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 156761135) has the molecular formula C17H23FN4O2 and a molecular weight of 334.40 g/mol. Its IUPAC name is 5-[3-[[(1S)-1-(4-aminocyclohexyl)ethyl]amino]-5-fluoro-4-methylphenyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[3-[[(1S)-1-(4-aminocyclohexyl)ethyl]amino]-5-fluoro-4-methylphenyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID156761135
Molecular FormulaC17H23FN4O2
Molecular Weight334.40 g/mol
Exact Mass334.18
IUPAC Name5-[3-[[(1S)-1-(4-aminocyclohexyl)ethyl]amino]-5-fluoro-4-methylphenyl]-3H-1,3,4-oxadiazol-2-one
SMILESCc1c(F)cc(-c2n[nH]c(=O)o2)cc1N[C@@H](C)C1CCC(N)CC1
InChIInChI=1S/C17H23FN4O2/c1-9-14(18)7-12(16-21-22-17(23)24-16)8-15(9)20-10(2)11-3-5-13(19)6-4-11/h7-8,10-11,13,20H,3-6,19H2,1-2H3,(H,22,23)/t10-,11?,13?/m0/s1
InChIKeyQRKONMLRZVVEBW-ZBOXLXRLSA-N
XLogP2.80
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(1S)-1-(4-aminocyclohexyl)ethyl]amino]-5-fluoro-4-methylphenyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[3-[[(1S)-1-(4-aminocyclohexyl)ethyl]amino]-5-fluoro-4-methylphenyl]-3H-1,3,4-oxadiazol-2-one (CID 156761135) is 5-[3-[[(1S)-1-(4-aminocyclohexyl)ethyl]amino]-5-fluoro-4-methylphenyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[3-[[(1S)-1-(4-aminocyclohexyl)ethyl]amino]-5-fluoro-4-methylphenyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[3-[[(1S)-1-(4-aminocyclohexyl)ethyl]amino]-5-fluoro-4-methylphenyl]-3H-1,3,4-oxadiazol-2-one is Cc1c(F)cc(-c2n[nH]c(=O)o2)cc1N[C@@H](C)C1CCC(N)CC1.
What is the InChIKey of 5-[3-[[(1S)-1-(4-aminocyclohexyl)ethyl]amino]-5-fluoro-4-methylphenyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is QRKONMLRZVVEBW-ZBOXLXRLSA-N. The full InChI is InChI=1S/C17H23FN4O2/c1-9-14(18)7-12(16-21-22-17(23)24-16)8-15(9)20-10(2)11-3-5-13(19)6-4-11/h7-8,10-11,13,20H,3-6,19H2,1-2H3,(H,22,23)/t10-,11?,13?/m0/s1.
What are the key properties of 5-[3-[[(1S)-1-(4-aminocyclohexyl)ethyl]amino]-5-fluoro-4-methylphenyl]-3H-1,3,4-oxadiazol-2-one?
5-[3-[[(1S)-1-(4-aminocyclohexyl)ethyl]amino]-5-fluoro-4-methylphenyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 334.40 g/mol, XLogP of 2.80, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[(1S)-1-(4-aminocyclohexyl)ethyl]amino]-5-fluoro-4-methylphenyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 156761135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).